N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

C31H28N2O4S2 — CID 99938854

IUPACN-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC(c3ccccc3)c3ccccc3)cc2c1
InChIInChI=1S/C31H28N2O4S2/c1-21-14-16-26(37-3)29(18-21)39(35,36)33(2)25-15-17-27-24(19-25)20-28(38-27)31(34)32-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,30H,1-3H3,(H,32,34)
InChIKeyMCAIDRVCBQKBTJ-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.56
Rot. Bonds8

About N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (PubChem CID 99938854) has the molecular formula C31H28N2O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
PubChem CID99938854
Molecular FormulaC31H28N2O4S2
Molecular Weight556.71 g/mol
Exact Mass556.15
IUPAC NameN-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC(c3ccccc3)c3ccccc3)cc2c1
InChIInChI=1S/C31H28N2O4S2/c1-21-14-16-26(37-3)29(18-21)39(35,36)33(2)25-15-17-27-24(19-25)20-28(38-27)31(34)32-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,30H,1-3H3,(H,32,34)
InChIKeyMCAIDRVCBQKBTJ-UHFFFAOYSA-N
XLogP6.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670616
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938848
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 92670656
N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670658
ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate
CID 99938827
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670483
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 50810455
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 99938629
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (CID 99938854) is N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NC(c3ccccc3)c3ccccc3)cc2c1.
What is the InChIKey of N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is MCAIDRVCBQKBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S2/c1-21-14-16-26(37-3)29(18-21)39(35,36)33(2)25-15-17-27-24(19-25)20-28(38-27)31(34)32-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-20,30H,1-3H3,(H,32,34).
What are the key properties of N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 99938854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).