2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide

C31H27N3O4S — CID 4662351

IUPAC2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-22-9-8-10-23(2)30(22)34-39(36,37)28-17-15-27(16-18-28)33-31(35)26(20-32)19-25-13-6-7-14-29(25)38-21-24-11-4-3-5-12-24/h3-19,34H,21H2,1-2H3,(H,33,35)
InChIKeyMDEMGBITUAJHKT-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.23
Rot. Bonds9

About 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide

2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 4662351) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide
PubChem CID4662351
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC Name2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-22-9-8-10-23(2)30(22)34-39(36,37)28-17-15-27(16-18-28)33-31(35)26(20-32)19-25-13-6-7-14-29(25)38-21-24-11-4-3-5-12-24/h3-19,34H,21H2,1-2H3,(H,33,35)
InChIKeyMDEMGBITUAJHKT-UHFFFAOYSA-N
XLogP6.23
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 3730795
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
(Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 55864468
2-cyano-3-(2-phenylmethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 4878324
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5437836
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
(E)-2-cyano-3-[2-[(4-methylphenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17276616
(E)-2-cyano-3-[2-(pyridin-2-ylmethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24628108
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide (CID 4662351) is 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is MDEMGBITUAJHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-22-9-8-10-23(2)30(22)34-39(36,37)28-17-15-27(16-18-28)33-31(35)26(20-32)19-25-13-6-7-14-29(25)38-21-24-11-4-3-5-12-24/h3-19,34H,21H2,1-2H3,(H,33,35).
What are the key properties of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide?
2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 537.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4662351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).