3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid

C15H21NO4S — CID 105360734

IUPAC3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)S(=O)(=O)C1CCCC1
InChIInChI=1S/C15H21NO4S/c1-12-6-2-5-9-14(12)16(11-10-15(17)18)21(19,20)13-7-3-4-8-13/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,17,18)
InChIKeyGFROIDDHGLDSAJ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.55
Rot. Bonds6

About 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid

3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid (PubChem CID 105360734) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
PubChem CID105360734
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)S(=O)(=O)C1CCCC1
InChIInChI=1S/C15H21NO4S/c1-12-6-2-5-9-14(12)16(11-10-15(17)18)21(19,20)13-7-3-4-8-13/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,17,18)
InChIKeyGFROIDDHGLDSAJ-UHFFFAOYSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
CID 114533536
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-(N-(4,4-dimethylcyclohexyl)-2-methylanilino)propanoic acid
CID 65059613
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[2-methyl-N-(oxan-3-yl)anilino]propanoic acid
CID 65059140
3-(2-methyl-N-[(2S)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332714

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid (CID 105360734) is 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)S(=O)(=O)C1CCCC1.
What is the InChIKey of 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid?
The InChIKey is GFROIDDHGLDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-6-2-5-9-14(12)16(11-10-15(17)18)21(19,20)13-7-3-4-8-13/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,17,18).
What are the key properties of 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid?
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid is sourced from PubChem (CID 105360734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).