5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide

C22H16BrClN2O3S2 — CID 17246826

IUPAC5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrClN2O3S2/c1-26(31(28,29)17-9-6-15(23)7-10-17)16-8-11-20-14(12-16)13-21(30-20)22(27)25-19-5-3-2-4-18(19)24/h2-13H,1H3,(H,25,27)
InChIKeyLKURXUGRQZLFRI-UHFFFAOYSA-N
MW535.87 g/mol
LogP6.39
Rot. Bonds5

About 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246826) has the molecular formula C22H16BrClN2O3S2 and a molecular weight of 535.87 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246826
Molecular FormulaC22H16BrClN2O3S2
Molecular Weight535.87 g/mol
Exact Mass533.95
IUPAC Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrClN2O3S2/c1-26(31(28,29)17-9-6-15(23)7-10-17)16-8-11-20-14(12-16)13-21(30-20)22(27)25-19-5-3-2-4-18(19)24/h2-13H,1H3,(H,25,27)
InChIKeyLKURXUGRQZLFRI-UHFFFAOYSA-N
XLogP6.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246880
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
CID 17246793
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 17246801
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide (CID 17246826) is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide is CN(c1ccc2sc(C(=O)Nc3ccccc3Cl)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LKURXUGRQZLFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O3S2/c1-26(31(28,29)17-9-6-15(23)7-10-17)16-8-11-20-14(12-16)13-21(30-20)22(27)25-19-5-3-2-4-18(19)24/h2-13H,1H3,(H,25,27).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 535.87 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).