2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide

C17H22FNO3S — CID 71998989

IUPAC2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CC1=CCCCC1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H22FNO3S/c1-12(19-17(20)10-13-6-4-3-5-7-13)14-8-9-16(15(18)11-14)23(2,21)22/h6,8-9,11-12H,3-5,7,10H2,1-2H3,(H,19,20)
InChIKeyRMJVYBRKJVIKCC-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.30
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide

2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 71998989) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID71998989
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide
SMILESCC(NC(=O)CC1=CCCCC1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H22FNO3S/c1-12(19-17(20)10-13-6-4-3-5-7-13)14-8-9-16(15(18)11-14)23(2,21)22/h6,8-9,11-12H,3-5,7,10H2,1-2H3,(H,19,20)
InChIKeyRMJVYBRKJVIKCC-UHFFFAOYSA-N
XLogP3.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-(3-fluoro-4-methylsulfonylphenyl)acetamide
CID 71999240
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
CID 102562820
1-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 119333676
4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119186415
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-phenylpropanamide
CID 119951982
1-(cyclobutylmethyl)-3-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]urea
CID 71990646
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120635632
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673846

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide (CID 71998989) is 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide is CC(NC(=O)CC1=CCCCC1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is RMJVYBRKJVIKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-12(19-17(20)10-13-6-4-3-5-7-13)14-8-9-16(15(18)11-14)23(2,21)22/h6,8-9,11-12H,3-5,7,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide?
2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 339.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 71998989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).