N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide

C17H22ClFN2O3S — CID 113149187

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CCC1=CCCCC1)CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O3S/c1-25(23,24)21(10-9-13-5-3-2-4-6-13)12-17(22)20-14-7-8-16(19)15(18)11-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,20,22)
InChIKeyLYUGZTXXDFGODW-UHFFFAOYSA-N
MW388.89 g/mol
LogP3.57
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide

N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide (PubChem CID 113149187) has the molecular formula C17H22ClFN2O3S and a molecular weight of 388.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide
PubChem CID113149187
Molecular FormulaC17H22ClFN2O3S
Molecular Weight388.89 g/mol
Exact Mass388.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CCC1=CCCCC1)CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O3S/c1-25(23,24)21(10-9-13-5-3-2-4-6-13)12-17(22)20-14-7-8-16(19)15(18)11-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,20,22)
InChIKeyLYUGZTXXDFGODW-UHFFFAOYSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 53.57
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-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(4-ethylphenyl)acetamide
CID 113149168
N-(5-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide
CID 113149184
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide
CID 113116812
2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(2-fluorophenyl)acetamide
CID 113149178
N-(3-chloro-4-fluorophenyl)-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 113149526
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(4-chlorophenyl)acetamide
CID 113159715
2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 113149104
N-(3-chloro-4-fluorophenyl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157653
2-[tert-butyl(methylsulfonyl)amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113152949
N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
CID 126396765
N-[2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]ethyl]-4-fluorobenzamide
CID 113065900
N-(3-chloro-4-fluorophenyl)-3-[cyclopentyl(methylsulfonyl)amino]propanamide
CID 113137304

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide (CID 113149187) is N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide is CS(=O)(=O)N(CCC1=CCCCC1)CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide?
The InChIKey is LYUGZTXXDFGODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S/c1-25(23,24)21(10-9-13-5-3-2-4-6-13)12-17(22)20-14-7-8-16(19)15(18)11-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,20,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide has a molecular weight of 388.89 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 113149187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).