5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide

C24H22N2O3S2 — CID 50810511

IUPAC5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccccc4)ccc3s2)c1
InChIInChI=1S/C24H22N2O3S2/c1-16-11-17(2)13-19(12-16)25-24(27)23-15-18-14-20(9-10-22(18)30-23)26(3)31(28,29)21-7-5-4-6-8-21/h4-15H,1-3H3,(H,25,27)
InChIKeyLABOTAOVPNEPMA-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.60
Rot. Bonds5

About 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide

5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 50810511) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID50810511
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Name5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccccc4)ccc3s2)c1
InChIInChI=1S/C24H22N2O3S2/c1-16-11-17(2)13-19(12-16)25-24(27)23-15-18-14-20(9-10-22(18)30-23)26(3)31(28,29)21-7-5-4-6-8-21/h4-15H,1-3H3,(H,25,27)
InChIKeyLABOTAOVPNEPMA-UHFFFAOYSA-N
XLogP5.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624
5-[benzenesulfonyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 50810605
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-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[benzenesulfonyl(methyl)amino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 50810295
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810390
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

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide (CID 50810511) is 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide is Cc1cc(C)cc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccccc4)ccc3s2)c1.
What is the InChIKey of 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LABOTAOVPNEPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-16-11-17(2)13-19(12-16)25-24(27)23-15-18-14-20(9-10-22(18)30-23)26(3)31(28,29)21-7-5-4-6-8-21/h4-15H,1-3H3,(H,25,27).
What are the key properties of 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide?
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50810511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).