3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

C19H16BrNO4S2 — CID 102125843

IUPAC3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2Br)c2ccsc2C(=O)O)cc1
InChIInChI=1S/C19H16BrNO4S2/c1-13-6-8-15(9-7-13)27(24,25)21(12-14-4-2-3-5-16(14)20)17-10-11-26-18(17)19(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyLKHCBRJFYGROOJ-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.91
Rot. Bonds6

About 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 102125843) has the molecular formula C19H16BrNO4S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID102125843
Molecular FormulaC19H16BrNO4S2
Molecular Weight466.38 g/mol
Exact Mass464.97
IUPAC Name3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2Br)c2ccsc2C(=O)O)cc1
InChIInChI=1S/C19H16BrNO4S2/c1-13-6-8-15(9-7-13)27(24,25)21(12-14-4-2-3-5-16(14)20)17-10-11-26-18(17)19(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyLKHCBRJFYGROOJ-UHFFFAOYSA-N
XLogP4.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 166067938
N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 102177565
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 61419915
N-(2,4-dimethylphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126385344
N-(2-bromophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345310
N-[(2-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 4313389
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
N-(2-bromoprop-2-enyl)-4-methyl-N-phenylbenzenesulfonamide
CID 102104553
N-(2,3-dimethylphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126385130
N-benzyl-N-[5-[5-[5-[benzyl-(4-methylphenyl)sulfonylamino]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylbenzenesulfonamide
CID 132562198
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 102125843) is 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccc2Br)c2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is LKHCBRJFYGROOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S2/c1-13-6-8-15(9-7-13)27(24,25)21(12-14-4-2-3-5-16(14)20)17-10-11-26-18(17)19(22)23/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 466.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 102125843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).