5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

C24H21BrN2O4S2 — CID 17246944

IUPAC5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O4S2/c1-3-27(33(29,30)21-11-4-17(25)5-12-21)19-8-13-22-16(14-19)15-23(32-22)24(28)26-18-6-9-20(31-2)10-7-18/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyRQCHOKSYCYUVCC-UHFFFAOYSA-N
MW545.48 g/mol
LogP6.14
Rot. Bonds7

About 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246944) has the molecular formula C24H21BrN2O4S2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246944
Molecular FormulaC24H21BrN2O4S2
Molecular Weight545.48 g/mol
Exact Mass544.01
IUPAC Name5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O4S2/c1-3-27(33(29,30)21-11-4-17(25)5-12-21)19-8-13-22-16(14-19)15-23(32-22)24(28)26-18-6-9-20(31-2)10-7-18/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyRQCHOKSYCYUVCC-UHFFFAOYSA-N
XLogP6.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767947
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 124537230
5-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 94085229
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 17246944) is 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3ccc(OC)cc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RQCHOKSYCYUVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4S2/c1-3-27(33(29,30)21-11-4-17(25)5-12-21)19-8-13-22-16(14-19)15-23(32-22)24(28)26-18-6-9-20(31-2)10-7-18/h4-15H,3H2,1-2H3,(H,26,28).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 545.48 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).