1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

C19H27N3O7S — CID 123648482

IUPAC1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
SMILESCCN(CC)c1ccc(C=C(C#N)S(=O)(=O)NC2C(O)OC(CO)C(O)C2O)cc1
InChIInChI=1S/C19H27N3O7S/c1-3-22(4-2)13-7-5-12(6-8-13)9-14(10-20)30(27,28)21-16-18(25)17(24)15(11-23)29-19(16)26/h5-9,15-19,21,23-26H,3-4,11H2,1-2H3
InChIKeyGRGMUZURFARAOY-UHFFFAOYSA-N
MW441.51 g/mol
LogP-0.88
Rot. Bonds8

About 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide

1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (PubChem CID 123648482) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
PubChem CID123648482
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC Name1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
SMILESCCN(CC)c1ccc(C=C(C#N)S(=O)(=O)NC2C(O)OC(CO)C(O)C2O)cc1
InChIInChI=1S/C19H27N3O7S/c1-3-22(4-2)13-7-5-12(6-8-13)9-14(10-20)30(27,28)21-16-18(25)17(24)15(11-23)29-19(16)26/h5-9,15-19,21,23-26H,3-4,11H2,1-2H3
InChIKeyGRGMUZURFARAOY-UHFFFAOYSA-N
XLogP-0.88
TPSA163.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 122683876
(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-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-(2-morpholin-4-ylethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123296126
(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-[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-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[4-(2-morpholin-4-ylethylamino)phenyl]ethenesulfonamide
CID 122682676
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 118401092
(E)-2-cyano-N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 174112128
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 145041353
(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide
CID 153371577
(E)-1-cyano-2-[4-(dipropylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)ethenesulfonamide
CID 158433107

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The IUPAC name of 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide (CID 123648482) is 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide.
What is the SMILES notation for 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The canonical SMILES for 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is CCN(CC)c1ccc(C=C(C#N)S(=O)(=O)NC2C(O)OC(CO)C(O)C2O)cc1.
What is the InChIKey of 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
The InChIKey is GRGMUZURFARAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O7S/c1-3-22(4-2)13-7-5-12(6-8-13)9-14(10-20)30(27,28)21-16-18(25)17(24)15(11-23)29-19(16)26/h5-9,15-19,21,23-26H,3-4,11H2,1-2H3.
What are the key properties of 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide?
1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of -0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide is sourced from PubChem (CID 123648482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).