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

C29H22ClNO4S — CID 22387985

IUPACN-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
SMILESCc1oc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C29H22ClNO4S/c1-19-25(16-22-13-12-21(18-27(22)30)20-8-4-2-5-9-20)26-17-23(14-15-28(26)35-19)29(32)31-36(33,34)24-10-6-3-7-11-24/h2-15,17-18H,16H2,1H3,(H,31,32)
InChIKeyQEHXPZDRQQMLKT-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.77
Rot. Bonds6

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

N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide (PubChem CID 22387985) has the molecular formula C29H22ClNO4S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
PubChem CID22387985
Molecular FormulaC29H22ClNO4S
Molecular Weight516.02 g/mol
Exact Mass515.10
IUPAC NameN-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
SMILESCc1oc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C29H22ClNO4S/c1-19-25(16-22-13-12-21(18-27(22)30)20-8-4-2-5-9-20)26-17-23(14-15-28(26)35-19)29(32)31-36(33,34)24-10-6-3-7-11-24/h2-15,17-18H,16H2,1H3,(H,31,32)
InChIKeyQEHXPZDRQQMLKT-UHFFFAOYSA-N
XLogP6.77
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide (CID 22387985) is N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide is Cc1oc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide?
The InChIKey is QEHXPZDRQQMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO4S/c1-19-25(16-22-13-12-21(18-27(22)30)20-8-4-2-5-9-20)26-17-23(14-15-28(26)35-19)29(32)31-36(33,34)24-10-6-3-7-11-24/h2-15,17-18H,16H2,1H3,(H,31,32).
What are the key properties of N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide?
N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide has a molecular weight of 516.02 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 22387985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).