2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid

C14H18FNO4S — CID 81499032

IUPAC2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H18FNO4S/c15-12-8-4-7-11(14(17)18)13(12)16-21(19,20)9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9H2,(H,17,18)
InChIKeyBCNCRTWUUZYOJC-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.85
Rot. Bonds5

About 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid

2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid (PubChem CID 81499032) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid
PubChem CID81499032
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H18FNO4S/c15-12-8-4-7-11(14(17)18)13(12)16-21(19,20)9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9H2,(H,17,18)
InChIKeyBCNCRTWUUZYOJC-UHFFFAOYSA-N
XLogP2.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid
CID 104933689
2-[(2-cycloheptylacetyl)amino]-3-fluorobenzoic acid
CID 114457210
2-(cyclohexylmethylsulfonylamino)-4-fluorobenzoic acid
CID 61453916
5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
CID 63653860
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
3-fluoro-2-[(4-iodophenyl)sulfonylamino]benzoic acid
CID 80583769
1-(2-amino-3-fluorophenyl)-2-cyclohexylethanone
CID 116597683
3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 81497850
3-(cyclohexylmethylsulfonylamino)-4-methylthiophene-2-carboxylic acid
CID 114915193
N-(cyclopentylmethyl)-3-fluoro-2-(methylamino)benzamide
CID 62660297
2-chloro-N-(cyclopropylmethylsulfonyl)-3-fluorobenzamide
CID 75494405

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid (CID 81499032) is 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1NS(=O)(=O)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid?
The InChIKey is BCNCRTWUUZYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c15-12-8-4-7-11(14(17)18)13(12)16-21(19,20)9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9H2,(H,17,18).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid?
2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 81499032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).