N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide

C25H21BrN2O4S2 — CID 17246955

IUPACN-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3cccc(C(C)=O)c3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN2O4S2/c1-3-28(34(31,32)22-10-7-19(26)8-11-22)21-9-12-23-18(14-21)15-24(33-23)25(30)27-20-6-4-5-17(13-20)16(2)29/h4-15H,3H2,1-2H3,(H,27,30)
InChIKeyCQZCWJLPQULLNC-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.33
Rot. Bonds7

About N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide

N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246955) has the molecular formula C25H21BrN2O4S2 and a molecular weight of 557.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246955
Molecular FormulaC25H21BrN2O4S2
Molecular Weight557.49 g/mol
Exact Mass556.01
IUPAC NameN-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3cccc(C(C)=O)c3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN2O4S2/c1-3-28(34(31,32)22-10-7-19(26)8-11-22)21-9-12-23-18(14-21)15-24(33-23)25(30)27-20-6-4-5-17(13-20)16(2)29/h4-15H,3H2,1-2H3,(H,27,30)
InChIKeyCQZCWJLPQULLNC-UHFFFAOYSA-N
XLogP6.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.33
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
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767549
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
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 124537230
N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246960
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 124537229
N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767947
5-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide (CID 17246955) is N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3cccc(C(C)=O)c3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is CQZCWJLPQULLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4S2/c1-3-28(34(31,32)22-10-7-19(26)8-11-22)21-9-12-23-18(14-21)15-24(33-23)25(30)27-20-6-4-5-17(13-20)16(2)29/h4-15H,3H2,1-2H3,(H,27,30).
What are the key properties of N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 557.49 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).