(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide

C19H19BrN2O4S — CID 22000622

IUPAC(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide
SMILESN#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)NCCCCc1ccccc1
InChIInChI=1S/C19H19BrN2O4S/c20-17-11-15(12-18(23)19(17)24)10-16(13-21)27(25,26)22-9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-12,22-24H,4-5,8-9H2/b16-10+
InChIKeyYOQKJIRRKOAOJZ-MHWRWJLKSA-N
MW451.34 g/mol
LogP3.67
Rot. Bonds8

About (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide

(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide (PubChem CID 22000622) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide
PubChem CID22000622
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide
SMILESN#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)NCCCCc1ccccc1
InChIInChI=1S/C19H19BrN2O4S/c20-17-11-15(12-18(23)19(17)24)10-16(13-21)27(25,26)22-9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-12,22-24H,4-5,8-9H2/b16-10+
InChIKeyYOQKJIRRKOAOJZ-MHWRWJLKSA-N
XLogP3.67
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide
CID 54005787
(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 70240007
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 21221747
(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
CID 22000632
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(E)-N-(4-benzyl-1,3-thiazol-2-yl)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enamide
CID 146205778
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126246995
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236058

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide?
The IUPAC name of (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide (CID 22000622) is (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide.
What is the SMILES notation for (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide?
The canonical SMILES for (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide is N#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)NCCCCc1ccccc1.
What is the InChIKey of (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide?
The InChIKey is YOQKJIRRKOAOJZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c20-17-11-15(12-18(23)19(17)24)10-16(13-21)27(25,26)22-9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-12,22-24H,4-5,8-9H2/b16-10+.
What are the key properties of (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide?
(E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide has a molecular weight of 451.34 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-bromo-4,5-dihydroxyphenyl)-1-cyano-N-(4-phenylbutyl)ethenesulfonamide is sourced from PubChem (CID 22000622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).