3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid

C21H21NO4S2 — CID 91386899

IUPAC3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)CN(c1cc(-c2ccccc2)sc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO4S2/c1-15(2)14-22(28(25,26)17-11-7-4-8-12-17)18-13-19(27-20(18)21(23)24)16-9-5-3-6-10-16/h3-13,15H,14H2,1-2H3,(H,23,24)
InChIKeyXVFJSASDHYHTNM-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.96
Rot. Bonds7

About 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 91386899) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID91386899
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)CN(c1cc(-c2ccccc2)sc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO4S2/c1-15(2)14-22(28(25,26)17-11-7-4-8-12-17)18-13-19(27-20(18)21(23)24)16-9-5-3-6-10-16/h3-13,15H,14H2,1-2H3,(H,23,24)
InChIKeyXVFJSASDHYHTNM-UHFFFAOYSA-N
XLogP4.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
CID 91353524
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
N-(4-fluorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 138798374
1-(benzenesulfonyl)-1-(2-methylpropyl)urea
CID 154208378
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
CID 135238746
N-(benzenesulfonyl)-N-(3-methylbutyl)acetamide
CID 118271385
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
CID 89297581
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
CID 71126465
3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 70870090
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-prop-2-enylpentanamide
CID 123927746
methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
CID 86731584

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 91386899) is 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid is CC(C)CN(c1cc(-c2ccccc2)sc1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is XVFJSASDHYHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-15(2)14-22(28(25,26)17-11-7-4-8-12-17)18-13-19(27-20(18)21(23)24)16-9-5-3-6-10-16/h3-13,15H,14H2,1-2H3,(H,23,24).
What are the key properties of 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 91386899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).