4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid

C15H17FN2O4S — CID 122071103

IUPAC4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(F)ccc1CS(=O)(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17FN2O4S/c16-13-4-1-11(12(7-13)8-17)9-23(21,22)18-14-5-2-10(3-6-14)15(19)20/h1,4,7,10,14,18H,2-3,5-6,9H2,(H,19,20)
InChIKeyLRRUJNLCGDVXQY-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.76
Rot. Bonds5

About 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid

4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 122071103) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID122071103
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1cc(F)ccc1CS(=O)(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17FN2O4S/c16-13-4-1-11(12(7-13)8-17)9-23(21,22)18-14-5-2-10(3-6-14)15(19)20/h1,4,7,10,14,18H,2-3,5-6,9H2,(H,19,20)
InChIKeyLRRUJNLCGDVXQY-UHFFFAOYSA-N
XLogP1.76
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069693
3-[(4-fluorophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031746
(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid
CID 122069883
3-[(4-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031561
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
2-[(2-cyano-5-fluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107903904
4-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 122101413
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
CID 122072208

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid (CID 122071103) is 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid is N#Cc1cc(F)ccc1CS(=O)(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LRRUJNLCGDVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c16-13-4-1-11(12(7-13)8-17)9-23(21,22)18-14-5-2-10(3-6-14)15(19)20/h1,4,7,10,14,18H,2-3,5-6,9H2,(H,19,20).
What are the key properties of 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid?
4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122071103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).