4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C12H11F3N2O4S — CID 120728768

IUPAC4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESN#Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)10-4-3-9(6-8(10)7-16)22(20,21)17-5-1-2-11(18)19/h3-4,6,17H,1-2,5H2,(H,18,19)
InChIKeyDTMGWQAIXJLPTO-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.72
Rot. Bonds6

About 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 120728768) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID120728768
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESN#Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)10-4-3-9(6-8(10)7-16)22(20,21)17-5-1-2-11(18)19/h3-4,6,17H,1-2,5H2,(H,18,19)
InChIKeyDTMGWQAIXJLPTO-UHFFFAOYSA-N
XLogP1.72
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-cyano-4-(trifluoromethyl)benzenesulfonamide
CID 120998831
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
7-[(6-cyano-3-pyridinyl)sulfonylamino]heptanoic acid
CID 115776570
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 100820374
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43132394

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 120728768) is 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is N#Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is DTMGWQAIXJLPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c13-12(14,15)10-4-3-9(6-8(10)7-16)22(20,21)17-5-1-2-11(18)19/h3-4,6,17H,1-2,5H2,(H,18,19).
What are the key properties of 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 336.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 120728768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).