4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C17H22FNO5S — CID 120673846

IUPAC4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H22FNO5S/c1-10(13-7-8-15(14(18)9-13)25(2,23)24)19-16(20)11-3-5-12(6-4-11)17(21)22/h7-12H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPCMPAHJMJUHCSC-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.30
Rot. Bonds5

About 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673846) has the molecular formula C17H22FNO5S and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673846
Molecular FormulaC17H22FNO5S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H22FNO5S/c1-10(13-7-8-15(14(18)9-13)25(2,23)24)19-16(20)11-3-5-12(6-4-11)17(21)22/h7-12H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPCMPAHJMJUHCSC-UHFFFAOYSA-N
XLogP2.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991008
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrazolidine-3-carboxamide
CID 134068376
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
4-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672658
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
1-(cyclobutylmethyl)-3-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]urea
CID 71990646
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119801225
N-cyclopropyl-2-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-N-methylacetamide
CID 84598986

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673846) is 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PCMPAHJMJUHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO5S/c1-10(13-7-8-15(14(18)9-13)25(2,23)24)19-16(20)11-3-5-12(6-4-11)17(21)22/h7-12H,3-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 371.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).