2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide

C28H23N3O3S — CID 3730795

IUPAC2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2cccc3ccccc23)cc1
InChIInChI=1S/C28H23N3O3S/c1-19-7-5-8-20(2)27(19)31-35(33,34)25-15-13-24(14-16-25)30-28(32)23(18-29)17-22-11-6-10-21-9-3-4-12-26(21)22/h3-17,31H,1-2H3,(H,30,32)
InChIKeyWWWPBYCRKQFDQI-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.80
Rot. Bonds6

About 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide

2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 3730795) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID3730795
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2cccc3ccccc23)cc1
InChIInChI=1S/C28H23N3O3S/c1-19-7-5-8-20(2)27(19)31-35(33,34)25-15-13-24(14-16-25)30-28(32)23(18-29)17-22-11-6-10-21-9-3-4-12-26(21)22/h3-17,31H,1-2H3,(H,30,32)
InChIKeyWWWPBYCRKQFDQI-UHFFFAOYSA-N
XLogP5.80
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-phenylmethoxyphenyl)prop-2-enamide
CID 4662351
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 55864468
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4662350
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5437836
(E)-3-(2-chlorophenyl)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-phenylprop-2-enamide
CID 28589712
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 124925153

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide (CID 3730795) is 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C(C#N)=Cc2cccc3ccccc23)cc1.
What is the InChIKey of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is WWWPBYCRKQFDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-19-7-5-8-20(2)27(19)31-35(33,34)25-15-13-24(14-16-25)30-28(32)23(18-29)17-22-11-6-10-21-9-3-4-12-26(21)22/h3-17,31H,1-2H3,(H,30,32).
What are the key properties of 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide?
2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 481.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 3730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).