3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid

C14H20N2O4S — CID 43705969

IUPAC3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C14H20N2O4S/c17-14(18)7-10-21(19,20)15-13-5-3-12(4-6-13)11-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2,(H,17,18)
InChIKeyCZVXXIHQYOQJMV-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.50
Rot. Bonds7

About 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid

3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid (PubChem CID 43705969) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid
PubChem CID43705969
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C14H20N2O4S/c17-14(18)7-10-21(19,20)15-13-5-3-12(4-6-13)11-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2,(H,17,18)
InChIKeyCZVXXIHQYOQJMV-UHFFFAOYSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2-amino-2-oxoethyl)phenyl]sulfamoyl]propanoic acid
CID 43714343
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
CID 115339542
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 60959543
3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 172894939
1-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]methanesulfonamide
CID 83085852
3-bromo-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 108739357
4-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]butanoic acid
CID 43715118
4-hydroxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79200789
2,2-difluoro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 103602575
5-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]thiophene-2-sulfonamide
CID 22205412

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid (CID 43705969) is 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid?
The InChIKey is CZVXXIHQYOQJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-14(18)7-10-21(19,20)15-13-5-3-12(4-6-13)11-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2,(H,17,18).
What are the key properties of 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid?
3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 43705969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).