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

C22H32N4O7S — CID 122682676

IUPAC(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
SMILESCC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H32N4O7S/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/h3-6,13,18-22,24-25,27-29H,2,7-12H2,1H3/b17-13+/t18-,19-,20-,21-,22?/m1/s1
InChIKeyXQHTYBHCNCLDFC-NDVWGBJTSA-N
MW496.59 g/mol
LogP-0.57
Rot. Bonds9

About (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-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide (PubChem CID 122682676) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
PubChem CID122682676
Molecular FormulaC22H32N4O7S
Molecular Weight496.59 g/mol
Exact Mass496.20
IUPAC Name(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
SMILESCC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H32N4O7S/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/h3-6,13,18-22,24-25,27-29H,2,7-12H2,1H3/b17-13+/t18-,19-,20-,21-,22?/m1/s1
InChIKeyXQHTYBHCNCLDFC-NDVWGBJTSA-N
XLogP-0.57
TPSA164.38 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-cyano-2-[4-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123296126
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
CID 122683018
(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)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 122682702
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enamide;methane
CID 163720834
(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-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide
CID 122682666
1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123648482
(E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 122683829
(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
CID 122682489
(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 122683916
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 130375213

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide?
The IUPAC name of (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) is (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide is CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C/c2ccc(NCCN3CCOCC3)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide?
The InChIKey is XQHTYBHCNCLDFC-NDVWGBJTSA-N. The full InChI is InChI=1S/C22H32N4O7S/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/h3-6,13,18-22,24-25,27-29H,2,7-12H2,1H3/b17-13+/t18-,19-,20-,21-,22?/m1/s1.
What are the key properties of (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-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide has a molecular weight of 496.59 g/mol, XLogP of -0.57, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide is sourced from PubChem (CID 122682676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).