3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid

C15H21NO4S — CID 60829331

IUPAC3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid
SMILESCCCS(=O)(=O)c1ccc(N(CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-11-21(19,20)14-7-5-13(6-8-14)16(12-3-4-12)10-9-15(17)18/h5-8,12H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyLDVSVOPECZTMCO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.31
Rot. Bonds8

About 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid

3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid (PubChem CID 60829331) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid
PubChem CID60829331
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid
SMILESCCCS(=O)(=O)c1ccc(N(CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-11-21(19,20)14-7-5-13(6-8-14)16(12-3-4-12)10-9-15(17)18/h5-8,12H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyLDVSVOPECZTMCO-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromoethyl)-N-cyclopropyl-4-propylsulfonylaniline
CID 80667657
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
CID 65059499
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698
2-[N-cyclopentyl-4-(methylsulfamoyl)anilino]acetic acid
CID 60838327
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
3-[cyclopropyl-(4-ethoxyphenyl)sulfonylamino]propanoic acid
CID 60718266
N-ethyl-N-(4-propylsulfonylphenyl)acetamide
CID 110172517
3-(N-(3,5-dimethylcyclohexyl)-4-methylanilino)propanoic acid
CID 64728856
3-(4-methyl-N-(2-methylcyclopentyl)anilino)propanoic acid
CID 65059645
3-(N-(1-propan-2-ylpiperidin-4-yl)anilino)propanoic acid
CID 65059132

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid?
The IUPAC name of 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid (CID 60829331) is 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid is CCCS(=O)(=O)c1ccc(N(CCC(=O)O)C2CC2)cc1.
What is the InChIKey of 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid?
The InChIKey is LDVSVOPECZTMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-11-21(19,20)14-7-5-13(6-8-14)16(12-3-4-12)10-9-15(17)18/h5-8,12H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid?
3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopropyl-4-propylsulfonylanilino)propanoic acid is sourced from PubChem (CID 60829331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).