N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

C21H24N2O3S2 — CID 50810390

IUPACN-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C21H24N2O3S2/c1-14-6-9-17(10-7-14)28(25,26)23(5)16-8-11-18-15(12-16)13-19(27-18)20(24)22-21(2,3)4/h6-13H,1-5H3,(H,22,24)
InChIKeyODYNLNLRBDEVIC-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.56
Rot. Bonds4

About N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 50810390) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID50810390
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC(C)(C)C)cc3c2)cc1
InChIInChI=1S/C21H24N2O3S2/c1-14-6-9-17(10-7-14)28(25,26)23(5)16-8-11-18-15(12-16)13-19(27-18)20(24)22-21(2,3)4/h6-13H,1-5H3,(H,22,24)
InChIKeyODYNLNLRBDEVIC-UHFFFAOYSA-N
XLogP4.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
N-(furan-2-ylmethyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810576
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246880
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 50810455
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 50810390) is N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC(C)(C)C)cc3c2)cc1.
What is the InChIKey of N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is ODYNLNLRBDEVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-14-6-9-17(10-7-14)28(25,26)23(5)16-8-11-18-15(12-16)13-19(27-18)20(24)22-21(2,3)4/h6-13H,1-5H3,(H,22,24).
What are the key properties of N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50810390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).