(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide

C22H27N3O6S — CID 122682666

IUPAC(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide
SMILESCC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc3cc(N(C)C)ccc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H27N3O6S/c1-4-18-20(26)21(27)19(22(28)31-18)24-32(29,30)17(12-23)10-13-5-6-15-11-16(25(2)3)8-7-14(15)9-13/h5-11,18-22,24,26-28H,4H2,1-3H3/b17-10+/t18-,19-,20-,21-,22?/m1/s1
InChIKeyMXSLXPAOYHHPOZ-OCOKAUNFSA-N
MW461.54 g/mol
LogP0.91
Rot. Bonds6

About (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide

(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide (PubChem CID 122682666) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide
PubChem CID122682666
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide
SMILESCC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc3cc(N(C)C)ccc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H27N3O6S/c1-4-18-20(26)21(27)19(22(28)31-18)24-32(29,30)17(12-23)10-13-5-6-15-11-16(25(2)3)8-7-14(15)9-13/h5-11,18-22,24,26-28H,4H2,1-3H3/b17-10+/t18-,19-,20-,21-,22?/m1/s1
InChIKeyMXSLXPAOYHHPOZ-OCOKAUNFSA-N
XLogP0.91
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123648482
(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
CID 166874188
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 122684017
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
CID 122682676
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 122683003
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide
CID 122683017
(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 130375220
(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
(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 145041450
(E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682642
(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682521

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide (CID 122682666) is (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide is CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc3cc(N(C)C)ccc3c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide?
The InChIKey is MXSLXPAOYHHPOZ-OCOKAUNFSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-4-18-20(26)21(27)19(22(28)31-18)24-32(29,30)17(12-23)10-13-5-6-15-11-16(25(2)3)8-7-14(15)9-13/h5-11,18-22,24,26-28H,4H2,1-3H3/b17-10+/t18-,19-,20-,21-,22?/m1/s1.
What are the key properties of (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide?
(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide has a molecular weight of 461.54 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide is sourced from PubChem (CID 122682666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).