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

C24H21BrN2O3S2 — CID 17246816

IUPAC5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c1
InChIInChI=1S/C24H21BrN2O3S2/c1-15-4-5-16(2)21(12-15)26-24(28)23-14-17-13-19(8-11-22(17)31-23)27(3)32(29,30)20-9-6-18(25)7-10-20/h4-14H,1-3H3,(H,26,28)
InChIKeyUDWHGTHAVQRDLF-UHFFFAOYSA-N
MW529.48 g/mol
LogP6.36
Rot. Bonds5

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

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246816) has the molecular formula C24H21BrN2O3S2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246816
Molecular FormulaC24H21BrN2O3S2
Molecular Weight529.48 g/mol
Exact Mass528.02
IUPAC Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c1
InChIInChI=1S/C24H21BrN2O3S2/c1-15-4-5-16(2)21(12-15)26-24(28)23-14-17-13-19(8-11-22(17)31-23)27(3)32(29,30)20-9-6-18(25)7-10-20/h4-14H,1-3H3,(H,26,28)
InChIKeyUDWHGTHAVQRDLF-UHFFFAOYSA-N
XLogP6.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246880
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810390
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-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide (CID 17246816) is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is UDWHGTHAVQRDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S2/c1-15-4-5-16(2)21(12-15)26-24(28)23-14-17-13-19(8-11-22(17)31-23)27(3)32(29,30)20-9-6-18(25)7-10-20/h4-14H,1-3H3,(H,26,28).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 6.36, 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-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).