(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

C142H201N23O45S7 — CID 163803553

IUPAC(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
SMILESCCCN(CC)c1ccc(/C=C(\C#N)S(=O)(=O)N[C@H]2C(O)O[C@H](CC)[C@@H](O)[C@@H]2O)cc1.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N3CCCCC3)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N3CCOCC3)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O.CN1CCN(c2ccc(/C=C(\C#N)S(=O)(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc2)CC1
InChIInChI=1S/C22H32N4O7S.C21H29N3O6S.C21H31N3O6S.C20H28N4O7S.C20H27N3O7S.C20H29N3O6S.C18H25N3O6S/c1-2-18-20(27)21(28)19(22(29)33-18)25-34(30,31)17(14-23)13-15-3-5-16(6-4-15)24-7-8-26-9-11-32-12-10-26;1-2-17-19(25)20(26)18(21(27)30-17)23-31(28,29)16(13-22)12-14-6-8-15(9-7-14)24-10-4-3-5-11-24;1-4-11-24(6-3)15-9-7-14(8-10-15)12-16(13-22)31(28,29)23-18-20(26)19(25)17(5-2)30-21(18)27;1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)10-15(11-21)32(29,30)22-17-19(27)18(26)16(12-25)31-20(17)28;1-2-16-18(24)19(25)17(20(26)30-16)22-31(27,28)15(12-21)11-13-3-5-14(6-4-13)23-7-9-29-10-8-23;1-4-16-18(24)19(25)17(20(26)29-16)22-30(27,28)15(12-21)11-13-7-9-14(10-8-13)23(5-2)6-3;1-4-14-16(22)17(23)15(18(24)27-14)20-28(25,26)13(10-19)9-11-5-7-12(8-6-11)21(2)3/h3-6,13,18-22,24-25,27-29H,2,7-12H2,1H3;6-9,12,17-21,23,25-27H,2-5,10-11H2,1H3;7-10,12,17-21,23,25-27H,4-6,11H2,1-3H3;2-5,10,16-20,22,25-28H,6-9,12H2,1H3;3-6,11,16-20,22,24-26H,2,7-10H2,1H3;7-11,16-20,22,24-26H,4-6H2,1-3H3;5-9,14-18,20,22-24H,4H2,1-3H3/b17-13+;2*16-12+;15-10+;2*15-11+;13-9+/t18-,19-,20-,21-,22?;2*17-,18-,19-,20-,21?;3*16-,17-,18-,19-,20?;14-,15-,16-,17-,18?/m1111111/s1
InChIKeyNHAPCLNUVYKIRM-BOAHFOSWSA-N
MW3174.75 g/mol
LogP-1.13
Rot. Bonds50

About (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (PubChem CID 163803553) has the molecular formula C142H201N23O45S7 and a molecular weight of 3174.75 g/mol. Its IUPAC name is (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
PubChem CID163803553
Molecular FormulaC142H201N23O45S7
Molecular Weight3174.75 g/mol
Exact Mass3172.22
IUPAC Name(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
SMILESCCCN(CC)c1ccc(/C=C(\C#N)S(=O)(=O)N[C@H]2C(O)O[C@H](CC)[C@@H](O)[C@@H]2O)cc1.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N3CCCCC3)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N3CCOCC3)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O.CN1CCN(c2ccc(/C=C(\C#N)S(=O)(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc2)CC1
InChIInChI=1S/C22H32N4O7S.C21H29N3O6S.C21H31N3O6S.C20H28N4O7S.C20H27N3O7S.C20H29N3O6S.C18H25N3O6S/c1-2-18-20(27)21(28)19(22(29)33-18)25-34(30,31)17(14-23)13-15-3-5-16(6-4-15)24-7-8-26-9-11-32-12-10-26;1-2-17-19(25)20(26)18(21(27)30-17)23-31(28,29)16(13-22)12-14-6-8-15(9-7-14)24-10-4-3-5-11-24;1-4-11-24(6-3)15-9-7-14(8-10-15)12-16(13-22)31(28,29)23-18-20(26)19(25)17(5-2)30-21(18)27;1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)10-15(11-21)32(29,30)22-17-19(27)18(26)16(12-25)31-20(17)28;1-2-16-18(24)19(25)17(20(26)30-16)22-31(27,28)15(12-21)11-13-3-5-14(6-4-13)23-7-9-29-10-8-23;1-4-16-18(24)19(25)17(20(26)29-16)22-30(27,28)15(12-21)11-13-7-9-14(10-8-13)23(5-2)6-3;1-4-14-16(22)17(23)15(18(24)27-14)20-28(25,26)13(10-19)9-11-5-7-12(8-6-11)21(2)3/h3-6,13,18-22,24-25,27-29H,2,7-12H2,1H3;6-9,12,17-21,23,25-27H,2-5,10-11H2,1H3;7-10,12,17-21,23,25-27H,4-6,11H2,1-3H3;2-5,10,16-20,22,25-28H,6-9,12H2,1H3;3-6,11,16-20,22,24-26H,2,7-10H2,1H3;7-11,16-20,22,24-26H,4-6H2,1-3H3;5-9,14-18,20,22-24H,4H2,1-3H3/b17-13+;2*16-12+;15-10+;2*15-11+;13-9+/t18-,19-,20-,21-,22?;2*17-,18-,19-,20-,21?;3*16-,17-,18-,19-,20?;14-,15-,16-,17-,18?/m1111111/s1
InChIKeyNHAPCLNUVYKIRM-BOAHFOSWSA-N
XLogP-1.13
TPSA1055.80 Ų
H-Bond Donors30
H-Bond Acceptors61
Rotatable Bonds50
Heavy Atoms217
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003174.75
LogP ≤ 5-1.13
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1061

Analyze (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (CID 163803553) is (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is CCCN(CC)c1ccc(/C=C(\C#N)S(=O)(=O)N[C@H]2C(O)O[C@H](CC)[C@@H](O)[C@@H]2O)cc1.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N3CCCCC3)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(N3CCOCC3)cc2)[C@@H](O)[C@@H]1O.CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O.CN1CCN(c2ccc(/C=C(\C#N)S(=O)(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc2)CC1.
What is the InChIKey of (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The InChIKey is NHAPCLNUVYKIRM-BOAHFOSWSA-N. The full InChI is InChI=1S/C22H32N4O7S.C21H29N3O6S.C21H31N3O6S.C20H28N4O7S.C20H27N3O7S.C20H29N3O6S.C18H25N3O6S/c1-2-18-20(27)21(28)19(22(29)33-18)25-34(30,31)17(14-23)13-15-3-5-16(6-4-15)24-7-8-26-9-11-32-12-10-26;1-2-17-19(25)20(26)18(21(27)30-17)23-31(28,29)16(13-22)12-14-6-8-15(9-7-14)24-10-4-3-5-11-24;1-4-11-24(6-3)15-9-7-14(8-10-15)12-16(13-22)31(28,29)23-18-20(26)19(25)17(5-2)30-21(18)27;1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)10-15(11-21)32(29,30)22-17-19(27)18(26)16(12-25)31-20(17)28;1-2-16-18(24)19(25)17(20(26)30-16)22-31(27,28)15(12-21)11-13-3-5-14(6-4-13)23-7-9-29-10-8-23;1-4-16-18(24)19(25)17(20(26)29-16)22-30(27,28)15(12-21)11-13-7-9-14(10-8-13)23(5-2)6-3;1-4-14-16(22)17(23)15(18(24)27-14)20-28(25,26)13(10-19)9-11-5-7-12(8-6-11)21(2)3/h3-6,13,18-22,24-25,27-29H,2,7-12H2,1H3;6-9,12,17-21,23,25-27H,2-5,10-11H2,1H3;7-10,12,17-21,23,25-27H,4-6,11H2,1-3H3;2-5,10,16-20,22,25-28H,6-9,12H2,1H3;3-6,11,16-20,22,24-26H,2,7-10H2,1H3;7-11,16-20,22,24-26H,4-6H2,1-3H3;5-9,14-18,20,22-24H,4H2,1-3H3/b17-13+;2*16-12+;15-10+;2*15-11+;13-9+/t18-,19-,20-,21-,22?;2*17-,18-,19-,20-,21?;3*16-,17-,18-,19-,20?;14-,15-,16-,17-,18?/m1111111/s1.
What are the key properties of (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
(E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide has a molecular weight of 3174.75 g/mol, XLogP of -1.13, 50 rotatable bonds, 30 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-2-[4-[ethyl(propyl)amino]phenyl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-(4-piperidin-1-ylphenyl)ethenesulfonamide;(E)-1-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is sourced from PubChem (CID 163803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).