N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide

C23H27FN2O4S — CID 17432888

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide
SMILESCN(c1ccc(OCC(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4S/c1-26(31(28,29)22-13-7-19(24)8-14-22)20-9-11-21(12-10-20)30-17-23(27)25-16-15-18-5-3-2-4-6-18/h5,7-14H,2-4,6,15-17H2,1H3,(H,25,27)
InChIKeyGNSNSSBNYNDKKG-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.04
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide (PubChem CID 17432888) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide
PubChem CID17432888
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide
SMILESCN(c1ccc(OCC(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4S/c1-26(31(28,29)22-13-7-19(24)8-14-22)20-9-11-21(12-10-20)30-17-23(27)25-16-15-18-5-3-2-4-6-18/h5,7-14H,2-4,6,15-17H2,1H3,(H,25,27)
InChIKeyGNSNSSBNYNDKKG-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128323
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 126415843
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(3-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 4031208
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848801
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 100786990
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 92649083
2-(3-chloro-4-fluorophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 112778726
2-(4-anilinophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 18225951
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2107143
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905
N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247189

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide (CID 17432888) is N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide is CN(c1ccc(OCC(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide?
The InChIKey is GNSNSSBNYNDKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-26(31(28,29)22-13-7-19(24)8-14-22)20-9-11-21(12-10-20)30-17-23(27)25-16-15-18-5-3-2-4-6-18/h5,7-14H,2-4,6,15-17H2,1H3,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide has a molecular weight of 446.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide is sourced from PubChem (CID 17432888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).