5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide

C25H23ClN2O6S2 — CID 99938718

IUPAC5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(OC)c(Cl)c4)ccc3s2)c1
InChIInChI=1S/C25H23ClN2O6S2/c1-28(36(30,31)18-7-9-21(33-3)19(26)14-18)16-5-10-23-15(11-16)12-24(35-23)25(29)27-20-13-17(32-2)6-8-22(20)34-4/h5-14H,1-4H3,(H,27,29)
InChIKeyWBPOTCUHNAJVQK-UHFFFAOYSA-N
MW547.05 g/mol
LogP5.66
Rot. Bonds8

About 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide

5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 99938718) has the molecular formula C25H23ClN2O6S2 and a molecular weight of 547.05 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID99938718
Molecular FormulaC25H23ClN2O6S2
Molecular Weight547.05 g/mol
Exact Mass546.07
IUPAC Name5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(OC)c(Cl)c4)ccc3s2)c1
InChIInChI=1S/C25H23ClN2O6S2/c1-28(36(30,31)18-7-9-21(33-3)19(26)14-18)16-5-10-23-15(11-16)12-24(35-23)25(29)27-20-13-17(32-2)6-8-22(20)34-4/h5-14H,1-4H3,(H,27,29)
InChIKeyWBPOTCUHNAJVQK-UHFFFAOYSA-N
XLogP5.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938771
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 92670595
N-(5-chloro-2-methoxyphenyl)-5-[ethylsulfonyl(methyl)amino]-1-benzothiophene-2-carboxamide
CID 50810479
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27844583
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 99938629
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 99938762
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide (CID 99938718) is 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(OC)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(OC)c(Cl)c4)ccc3s2)c1.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WBPOTCUHNAJVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S2/c1-28(36(30,31)18-7-9-21(33-3)19(26)14-18)16-5-10-23-15(11-16)12-24(35-23)25(29)27-20-13-17(32-2)6-8-22(20)34-4/h5-14H,1-4H3,(H,27,29).
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 547.05 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 99938718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).