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

C29H22Cl2N2O5S2 — CID 99938771

IUPAC5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3c2)cc1Cl
InChIInChI=1S/C29H22Cl2N2O5S2/c1-33(40(35,36)22-10-12-25(37-2)23(31)17-22)20-9-13-27-18(14-20)15-28(39-27)29(34)32-24-16-19(30)8-11-26(24)38-21-6-4-3-5-7-21/h3-17H,1-2H3,(H,32,34)
InChIKeySIHGPVRQDOXCBY-UHFFFAOYSA-N
MW613.54 g/mol
LogP8.09
Rot. Bonds8

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

5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 99938771) has the molecular formula C29H22Cl2N2O5S2 and a molecular weight of 613.54 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID99938771
Molecular FormulaC29H22Cl2N2O5S2
Molecular Weight613.54 g/mol
Exact Mass612.03
IUPAC Name5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3c2)cc1Cl
InChIInChI=1S/C29H22Cl2N2O5S2/c1-33(40(35,36)22-10-12-25(37-2)23(31)17-22)20-9-13-27-18(14-20)15-28(39-27)29(34)32-24-16-19(30)8-11-26(24)38-21-6-4-3-5-7-21/h3-17H,1-2H3,(H,32,34)
InChIKeySIHGPVRQDOXCBY-UHFFFAOYSA-N
XLogP8.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938848
N-(5-chloro-2-methoxyphenyl)-5-[ethylsulfonyl(methyl)amino]-1-benzothiophene-2-carboxamide
CID 50810479
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 99938629
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
3-chloro-4-methoxy-N-methyl-N-[2-(pyrrolidine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 92670595
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 99938762
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126331270

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide (CID 99938771) is 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3c2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SIHGPVRQDOXCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5S2/c1-33(40(35,36)22-10-12-25(37-2)23(31)17-22)20-9-13-27-18(14-20)15-28(39-27)29(34)32-24-16-19(30)8-11-26(24)38-21-6-4-3-5-7-21/h3-17H,1-2H3,(H,32,34).
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 613.54 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 99938771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).