2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid

C15H18FNO3S — CID 64812300

IUPAC2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSc1ccccc1F)NC1CCCCC1C(=O)O
InChIInChI=1S/C15H18FNO3S/c16-11-6-2-4-8-13(11)21-9-14(18)17-12-7-3-1-5-10(12)15(19)20/h2,4,6,8,10,12H,1,3,5,7,9H2,(H,17,18)(H,19,20)
InChIKeyGHILMJZNRSRYPU-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.68
Rot. Bonds5

About 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid

2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 64812300) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID64812300
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSc1ccccc1F)NC1CCCCC1C(=O)O
InChIInChI=1S/C15H18FNO3S/c16-11-6-2-4-8-13(11)21-9-14(18)17-12-7-3-1-5-10(12)15(19)20/h2,4,6,8,10,12H,1,3,5,7,9H2,(H,17,18)(H,19,20)
InChIKeyGHILMJZNRSRYPU-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 94414053
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 64814124
3-(2-fluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)propanamide
CID 62358670
3-(2-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]propanamide
CID 104927361
2-phenylsulfanyl-N-[(2R)-2-[(2-phenylsulfanylacetyl)amino]cyclohexyl]acetamide
CID 126728987
2-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 64816023
2-(2,4-difluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)acetamide
CID 62358480
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246
2-(2-chlorophenyl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2498816
trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 97161392
2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532973
1-cycloheptyl-2-(2-fluorophenyl)sulfanylethanone
CID 82931688

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid (CID 64812300) is 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid is O=C(CSc1ccccc1F)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GHILMJZNRSRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-6-2-4-8-13(11)21-9-14(18)17-12-7-3-1-5-10(12)15(19)20/h2,4,6,8,10,12H,1,3,5,7,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid?
2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64812300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).