5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide

C25H23BrN2O3S2 — CID 17246880

IUPAC5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c(C)c1
InChIInChI=1S/C25H23BrN2O3S2/c1-15-11-16(2)24(17(3)12-15)27-25(29)23-14-18-13-20(7-10-22(18)32-23)28(4)33(30,31)21-8-5-19(26)6-9-21/h5-14H,1-4H3,(H,27,29)
InChIKeyZMCMXPDZVHDLPF-UHFFFAOYSA-N
MW543.51 g/mol
LogP6.67
Rot. Bonds5

About 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246880) has the molecular formula C25H23BrN2O3S2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246880
Molecular FormulaC25H23BrN2O3S2
Molecular Weight543.51 g/mol
Exact Mass542.03
IUPAC Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c(C)c1
InChIInChI=1S/C25H23BrN2O3S2/c1-15-11-16(2)24(17(3)12-15)27-25(29)23-14-18-13-20(7-10-22(18)32-23)28(4)33(30,31)21-8-5-19(26)6-9-21/h5-14H,1-4H3,(H,27,29)
InChIKeyZMCMXPDZVHDLPF-UHFFFAOYSA-N
XLogP6.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511
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-butyl-1-benzothiophene-2-carboxamide
CID 17246793
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 17246801
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
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
N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810390

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide (CID 17246880) is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide is Cc1cc(C)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c(C)c1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZMCMXPDZVHDLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S2/c1-15-11-16(2)24(17(3)12-15)27-25(29)23-14-18-13-20(7-10-22(18)32-23)28(4)33(30,31)21-8-5-19(26)6-9-21/h5-14H,1-4H3,(H,27,29).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 6.67, 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-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).