methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate

C16H12BrNO4S2 — CID 1479974

IUPACmethyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2s1
InChIInChI=1S/C16H12BrNO4S2/c1-22-16(19)15-9-10-8-12(4-7-14(10)23-15)18-24(20,21)13-5-2-11(17)3-6-13/h2-9,18H,1H3
InChIKeyFJPKYHJSVQQYLE-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.25
Rot. Bonds4

About methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate

methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate (PubChem CID 1479974) has the molecular formula C16H12BrNO4S2 and a molecular weight of 426.31 g/mol. Its IUPAC name is methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
PubChem CID1479974
Molecular FormulaC16H12BrNO4S2
Molecular Weight426.31 g/mol
Exact Mass424.94
IUPAC Namemethyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2s1
InChIInChI=1S/C16H12BrNO4S2/c1-22-16(19)15-9-10-8-12(4-7-14(10)23-15)18-24(20,21)13-5-2-11(17)3-6-13/h2-9,18H,1H3
InChIKeyFJPKYHJSVQQYLE-UHFFFAOYSA-N
XLogP4.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873348
methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
CID 142750332
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43872017
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate (CID 1479974) is methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2s1.
What is the InChIKey of methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is FJPKYHJSVQQYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S2/c1-22-16(19)15-9-10-8-12(4-7-14(10)23-15)18-24(20,21)13-5-2-11(17)3-6-13/h2-9,18H,1H3.
What are the key properties of methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 426.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1479974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).