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

C23H27FN2O4S — CID 3646727

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H27FN2O4S/c1-30-20-13-11-19(12-14-20)26(31(28,29)22-10-6-5-9-21(22)24)17-23(27)25-16-15-18-7-3-2-4-8-18/h5-7,9-14H,2-4,8,15-17H2,1H3,(H,25,27)
InChIKeyFDGHERCWMGVBHT-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.04
Rot. Bonds9

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

N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide (PubChem CID 3646727) 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-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
PubChem CID3646727
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H27FN2O4S/c1-30-20-13-11-19(12-14-20)26(31(28,29)22-10-6-5-9-21(22)24)17-23(27)25-16-15-18-7-3-2-4-8-18/h5-7,9-14H,2-4,8,15-17H2,1H3,(H,25,27)
InChIKeyFDGHERCWMGVBHT-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide (CID 3646727) is N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide is COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
The InChIKey is FDGHERCWMGVBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-30-20-13-11-19(12-14-20)26(31(28,29)22-10-6-5-9-21(22)24)17-23(27)25-16-15-18-7-3-2-4-8-18/h5-7,9-14H,2-4,8,15-17H2,1H3,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)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-(N-(2-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide is sourced from PubChem (CID 3646727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).