3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid

C14H15NO4S2 — CID 4259970

IUPAC3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)cc1
InChIInChI=1S/C14H15NO4S2/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17)
InChIKeyGHACWBAUKCOOHA-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.55
Rot. Bonds6

About 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid

3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 4259970) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID4259970
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)cc1
InChIInChI=1S/C14H15NO4S2/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17)
InChIKeyGHACWBAUKCOOHA-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(2-chlorophenyl)-3-[(2-thienylsulfonyl)amino]propanoate
CID 3711111
3-Phenyl-2-(thiophene-2-sulfonylamino)-propionic acid
CID 3144942
4-[5-[1-[(4-Fluorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoic acid
CID 44213735
4-[5-[5,6,6,6-Tetrafluoro-1-[(4-fluorophenyl)sulfonylamino]-5-(trifluoromethyl)hexyl]thiophen-2-yl]butanoic acid
CID 44214448
3-[(5-Bromothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 16024481
3-[(5-Chlorothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 16024483
3-Phenyl-3-[(2-thienylsulfonyl)amino]propanoic acid
CID 2954809
Propionic acid, 3-(4-fluorophenyl)-2-(thiophene-2-sulfonylamino)-
CID 5296326
alpha-[(2-Thienylsulfonyl)amino]benzeneacetic acid
CID 16777972
3-(4-Fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 25041278
3-[(2,5-Dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25047649
3-[(3,5-Dimethylthiophen-2-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 132971098

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid (CID 4259970) is 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is GHACWBAUKCOOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid?
3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 4259970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).