N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide

C24H29FN2O4S — CID 126415843

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H29FN2O4S/c1-2-31-22-12-10-21(11-13-22)27(32(29,30)23-14-8-20(25)9-15-23)18-24(28)26-17-16-19-6-4-3-5-7-19/h6,8-15H,2-5,7,16-18H2,1H3,(H,26,28)
InChIKeyHVKQHRHDOHSSSN-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.43
Rot. Bonds10

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide (PubChem CID 126415843) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
PubChem CID126415843
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H29FN2O4S/c1-2-31-22-12-10-21(11-13-22)27(32(29,30)23-14-8-20(25)9-15-23)18-24(28)26-17-16-19-6-4-3-5-7-19/h6,8-15H,2-5,7,16-18H2,1H3,(H,26,28)
InChIKeyHVKQHRHDOHSSSN-UHFFFAOYSA-N
XLogP4.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.43
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-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 17432888
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyethyl)acetamide
CID 3909572
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-(2-methoxyethyl)acetamide
CID 3380289
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30249385
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2175307
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 126412122
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767193
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2176255

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide (CID 126415843) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
The InChIKey is HVKQHRHDOHSSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-2-31-22-12-10-21(11-13-22)27(32(29,30)23-14-8-20(25)9-15-23)18-24(28)26-17-16-19-6-4-3-5-7-19/h6,8-15H,2-5,7,16-18H2,1H3,(H,26,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide has a molecular weight of 460.57 g/mol, XLogP of 4.43, 10 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-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126415843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).