N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

C22H26N2O4S2 — CID 92670483

IUPACN-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1
InChIInChI=1S/C22H26N2O4S2/c1-6-15(3)23-22(25)21-13-16-12-17(7-10-20(16)29-21)24(4)30(26,27)18-8-9-19(28-5)14(2)11-18/h7-13,15H,6H2,1-5H3,(H,23,25)/t15-/m1/s1
InChIKeyKISBDVVASDWMIX-OAHLLOKOSA-N
MW446.59 g/mol
LogP4.57
Rot. Bonds7

About N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide

N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (PubChem CID 92670483) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
PubChem CID92670483
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC NameN-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1
InChIInChI=1S/C22H26N2O4S2/c1-6-15(3)23-22(25)21-13-16-12-17(7-10-20(16)29-21)24(4)30(26,27)18-8-9-19(28-5)14(2)11-18/h7-13,15H,6H2,1-5H3,(H,23,25)/t15-/m1/s1
InChIKeyKISBDVVASDWMIX-OAHLLOKOSA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670616
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 99938629
5-[ethylsulfonyl(methyl)amino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810353
N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670489
N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 99938854
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718
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-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide (CID 92670483) is N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is CC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is KISBDVVASDWMIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-6-15(3)23-22(25)21-13-16-12-17(7-10-20(16)29-21)24(4)30(26,27)18-8-9-19(28-5)14(2)11-18/h7-13,15H,6H2,1-5H3,(H,23,25)/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide?
N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92670483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).