2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid

C13H18N2O4S — CID 61455047

IUPAC2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-10(13(16)17)20(18,19)14-11-4-6-12(7-5-11)15-8-2-3-9-15/h4-7,10,14H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyKCDLFKVTWOIQQA-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.50
Rot. Bonds5

About 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid

2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid (PubChem CID 61455047) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
PubChem CID61455047
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-10(13(16)17)20(18,19)14-11-4-6-12(7-5-11)15-8-2-3-9-15/h4-7,10,14H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyKCDLFKVTWOIQQA-UHFFFAOYSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
CID 61454882
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
1-[4-(dimethylsulfamoylamino)phenyl]piperidine
CID 110756594
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
2-[[4-[2-(methylamino)-2-oxoethyl]phenyl]sulfamoyl]propanoic acid
CID 61455083
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
1-chloro-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 63666007
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
2,3,4,5,6-pentamethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3703667

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid (CID 61455047) is 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid?
The InChIKey is KCDLFKVTWOIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10(13(16)17)20(18,19)14-11-4-6-12(7-5-11)15-8-2-3-9-15/h4-7,10,14H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid?
2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61455047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).