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

C24H21BrN2O5S2 — CID 17246848

IUPAC5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c1
InChIInChI=1S/C24H21BrN2O5S2/c1-27(34(29,30)19-8-4-16(25)5-9-19)17-6-11-22-15(12-17)13-23(33-22)24(28)26-20-14-18(31-2)7-10-21(20)32-3/h4-14H,1-3H3,(H,26,28)
InChIKeySMNJFGRMFLQEKR-UHFFFAOYSA-N
MW561.48 g/mol
LogP5.76
Rot. Bonds7

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

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246848) has the molecular formula C24H21BrN2O5S2 and a molecular weight of 561.48 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID17246848
Molecular FormulaC24H21BrN2O5S2
Molecular Weight561.48 g/mol
Exact Mass560.01
IUPAC Name5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c1
InChIInChI=1S/C24H21BrN2O5S2/c1-27(34(29,30)19-8-4-16(25)5-9-19)17-6-11-22-15(12-17)13-23(33-22)24(28)26-20-14-18(31-2)7-10-21(20)32-3/h4-14H,1-3H3,(H,26,28)
InChIKeySMNJFGRMFLQEKR-UHFFFAOYSA-N
XLogP5.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 55.76
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
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-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246816
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246828
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 17246880
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 17246801
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246838
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938771
N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27844583

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide (CID 17246848) is 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(OC)c(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4ccc(Br)cc4)ccc3s2)c1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SMNJFGRMFLQEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5S2/c1-27(34(29,30)19-8-4-16(25)5-9-19)17-6-11-22-15(12-17)13-23(33-22)24(28)26-20-14-18(31-2)7-10-21(20)32-3/h4-14H,1-3H3,(H,26,28).
What are the key properties of 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide?
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 561.48 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).