3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide

C31H24ClNO4S — CID 22388291

IUPAC3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3oc(C)c(Cc4ccc(-c5ccccc5)cc4Cl)c3c2)cc1
InChIInChI=1S/C31H24ClNO4S/c1-3-21-9-14-26(15-10-21)38(35,36)33-31(34)25-13-16-30-28(18-25)27(20(2)37-30)17-24-12-11-23(19-29(24)32)22-7-5-4-6-8-22/h3-16,18-19H,1,17H2,2H3,(H,33,34)
InChIKeyICMZJPGNQGXUAG-UHFFFAOYSA-N
MW542.06 g/mol
LogP7.41
Rot. Bonds7

About 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide

3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide (PubChem CID 22388291) has the molecular formula C31H24ClNO4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide
PubChem CID22388291
Molecular FormulaC31H24ClNO4S
Molecular Weight542.06 g/mol
Exact Mass541.11
IUPAC Name3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3oc(C)c(Cc4ccc(-c5ccccc5)cc4Cl)c3c2)cc1
InChIInChI=1S/C31H24ClNO4S/c1-3-21-9-14-26(15-10-21)38(35,36)33-31(34)25-13-16-30-28(18-25)27(20(2)37-30)17-24-12-11-23(19-29(24)32)22-7-5-4-6-8-22/h3-16,18-19H,1,17H2,2H3,(H,33,34)
InChIKeyICMZJPGNQGXUAG-UHFFFAOYSA-N
XLogP7.41
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
CID 22387985
1-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylindole-6-carboxamide
CID 70154509
N-(5-chlorothiophen-2-yl)sulfonyl-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
CID 22388206
N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide
CID 22388469
N-(benzenesulfonyl)-1-[(2-chloro-4-phenylphenyl)methyl]-3-methylindazole-6-carboxamide
CID 22388440
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid
CID 22387878
N-(benzenesulfonyl)-3,4-dichlorobenzamide
CID 47108670
4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide
CID 56656318
N-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)benzamide
CID 56655954

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide (CID 22388291) is 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2ccc3oc(C)c(Cc4ccc(-c5ccccc5)cc4Cl)c3c2)cc1.
What is the InChIKey of 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide?
The InChIKey is ICMZJPGNQGXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO4S/c1-3-21-9-14-26(15-10-21)38(35,36)33-31(34)25-13-16-30-28(18-25)27(20(2)37-30)17-24-12-11-23(19-29(24)32)22-7-5-4-6-8-22/h3-16,18-19H,1,17H2,2H3,(H,33,34).
What are the key properties of 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide?
3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-phenylphenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 22388291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).