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

C20H21BrN2O3S2 — CID 17246793

IUPAC5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1
InChIInChI=1S/C20H21BrN2O3S2/c1-3-4-11-22-20(24)19-13-14-12-16(7-10-18(14)27-19)23(2)28(25,26)17-8-5-15(21)6-9-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24)
InChIKeyWZVGIBGHWFBKGZ-UHFFFAOYSA-N
MW481.44 g/mol
LogP5.02
Rot. Bonds7

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

5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide (PubChem CID 17246793) has the molecular formula C20H21BrN2O3S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
PubChem CID17246793
Molecular FormulaC20H21BrN2O3S2
Molecular Weight481.44 g/mol
Exact Mass480.02
IUPAC Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1
InChIInChI=1S/C20H21BrN2O3S2/c1-3-4-11-22-20(24)19-13-14-12-16(7-10-18(14)27-19)23(2)28(25,26)17-8-5-15(21)6-9-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24)
InChIKeyWZVGIBGHWFBKGZ-UHFFFAOYSA-N
XLogP5.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 17246801
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246880
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-[benzenesulfonyl(methyl)amino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 50810295
5-[ethylsulfonyl(methyl)amino]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 50810537

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide (CID 17246793) is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide is CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide?
The InChIKey is WZVGIBGHWFBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S2/c1-3-4-11-22-20(24)19-13-14-12-16(7-10-18(14)27-19)23(2)28(25,26)17-8-5-15(21)6-9-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 5.02, 7 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-butyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).