5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide

C26H25Cl2N3O4S — CID 127051338

IUPAC5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
SMILESCNCCNC(=O)c1oc2ccc(N(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1C
InChIInChI=1S/C26H25Cl2N3O4S/c1-17-23-15-21(9-12-24(23)35-25(17)26(32)30-14-13-29-2)31(16-18-3-5-19(27)6-4-18)36(33,34)22-10-7-20(28)8-11-22/h3-12,15,29H,13-14,16H2,1-2H3,(H,30,32)
InChIKeyKALVQQLMUPHTSE-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.39
Rot. Bonds9

About 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide

5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 127051338) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
PubChem CID127051338
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC Name5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
SMILESCNCCNC(=O)c1oc2ccc(N(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1C
InChIInChI=1S/C26H25Cl2N3O4S/c1-17-23-15-21(9-12-24(23)35-25(17)26(32)30-14-13-29-2)31(16-18-3-5-19(27)6-4-18)36(33,34)22-10-7-20(28)8-11-22/h3-12,15,29H,13-14,16H2,1-2H3,(H,30,32)
InChIKeyKALVQQLMUPHTSE-UHFFFAOYSA-N
XLogP5.39
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
CID 127049190
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
5-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7581232
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]-4-chlorobenzamide
CID 66714993
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
N-[(4-chlorophenyl)methyl]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-methylacetamide
CID 92676638
5-fluoro-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 9080530
5-chloro-3-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55381019
5-ethyl-N-(2-hydroxyethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 102534716
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241919
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 30380361

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide (CID 127051338) is 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide is CNCCNC(=O)c1oc2ccc(N(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1C.
What is the InChIKey of 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is KALVQQLMUPHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S/c1-17-23-15-21(9-12-24(23)35-25(17)26(32)30-14-13-29-2)31(16-18-3-5-19(27)6-4-18)36(33,34)22-10-7-20(28)8-11-22/h3-12,15,29H,13-14,16H2,1-2H3,(H,30,32).
What are the key properties of 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 127051338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).