2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide

C23H19ClN2O6S — CID 132768281

IUPAC2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O1
InChIInChI=1S/C23H19ClN2O6S/c1-23(13-15-5-8-18(24)9-6-15)14-17-11-16(7-10-21(17)32-23)22(27)25-33(30,31)20-4-2-3-19(12-20)26(28)29/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyUSCALVPNXPYJBC-UHFFFAOYSA-N
MW486.93 g/mol
LogP4.30
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide

2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide (PubChem CID 132768281) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide
PubChem CID132768281
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Name2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O1
InChIInChI=1S/C23H19ClN2O6S/c1-23(13-15-5-8-18(24)9-6-15)14-17-11-16(7-10-21(17)32-23)22(27)25-33(30,31)20-4-2-3-19(12-20)26(28)29/h2-12H,13-14H2,1H3,(H,25,27)
InChIKeyUSCALVPNXPYJBC-UHFFFAOYSA-N
XLogP4.30
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide
CID 132780484
N-(4-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 3445302
(2R)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide
CID 124943946
2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 125021337
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110161436
2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768047
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-chlorophenyl)ethyl]amino]acetic acid
CID 124966212
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
N-(3-nitrophenyl)sulfonylpyridine-2-carboxamide
CID 167827408
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide (CID 132768281) is 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide is CC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is USCALVPNXPYJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c1-23(13-15-5-8-18(24)9-6-15)14-17-11-16(7-10-21(17)32-23)22(27)25-33(30,31)20-4-2-3-19(12-20)26(28)29/h2-12H,13-14H2,1H3,(H,25,27).
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide?
2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 486.93 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 132768281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).