N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

C23H18Cl2N2O3S2 — CID 17246727

IUPACN-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C23H18Cl2N2O3S2/c1-32(29,30)27(14-15-2-4-17(24)5-3-15)20-10-11-21-16(12-20)13-22(31-21)23(28)26-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,26,28)
InChIKeyOEQSRWLKNBMUQO-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.43
Rot. Bonds6

About N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246727) has the molecular formula C23H18Cl2N2O3S2 and a molecular weight of 505.45 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246727
Molecular FormulaC23H18Cl2N2O3S2
Molecular Weight505.45 g/mol
Exact Mass504.01
IUPAC NameN-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C23H18Cl2N2O3S2/c1-32(29,30)27(14-15-2-4-17(24)5-3-15)20-10-11-21-16(12-20)13-22(31-21)23(28)26-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,26,28)
InChIKeyOEQSRWLKNBMUQO-UHFFFAOYSA-N
XLogP6.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552032
N-[2-(4-benzhydrylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 17246766
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (CID 17246727) is N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)Nc3ccc(Cl)cc3)cc2c1.
What is the InChIKey of N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is OEQSRWLKNBMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3S2/c1-32(29,30)27(14-15-2-4-17(24)5-3-15)20-10-11-21-16(12-20)13-22(31-21)23(28)26-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,26,28).
What are the key properties of N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).