3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid

C11H12N2O4S — CID 79185253

IUPAC3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
SMILESN#CCc1ccc(S(=O)(=O)NCCC(=O)O)cc1
InChIInChI=1S/C11H12N2O4S/c12-7-5-9-1-3-10(4-2-9)18(16,17)13-8-6-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyCQOTYKFCIHGFMD-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.51
Rot. Bonds6

About 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid

3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 79185253) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID79185253
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
SMILESN#CCc1ccc(S(=O)(=O)NCCC(=O)O)cc1
InChIInChI=1S/C11H12N2O4S/c12-7-5-9-1-3-10(4-2-9)18(16,17)13-8-6-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyCQOTYKFCIHGFMD-UHFFFAOYSA-N
XLogP0.51
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
N-[4-(cyanomethyl)phenyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 35707657
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide
CID 115671890
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351
N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 9260809
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
CID 79184919

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid (CID 79185253) is 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid is N#CCc1ccc(S(=O)(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is CQOTYKFCIHGFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c12-7-5-9-1-3-10(4-2-9)18(16,17)13-8-6-11(14)15/h1-4,13H,5-6,8H2,(H,14,15).
What are the key properties of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid?
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 79185253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).