[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

C21H20ClFN2O6S — CID 11634422

IUPAC[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESC[C@@H](OC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccc(F)cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20ClFN2O6S/c1-13(14-6-9-16(10-7-14)25(27)28)31-21(26)17-4-2-3-5-20(17)32(29,30)24-19-11-8-15(23)12-18(19)22/h4,6-13,20,24H,2-3,5H2,1H3/t13-,20+/m1/s1
InChIKeyKHDXRRSFLJPYBN-XCLFUZPHSA-N
MW482.92 g/mol
LogP4.91
Rot. Bonds7

About [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 11634422) has the molecular formula C21H20ClFN2O6S and a molecular weight of 482.92 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID11634422
Molecular FormulaC21H20ClFN2O6S
Molecular Weight482.92 g/mol
Exact Mass482.07
IUPAC Name[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESC[C@@H](OC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccc(F)cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20ClFN2O6S/c1-13(14-6-9-16(10-7-14)25(27)28)31-21(26)17-4-2-3-5-20(17)32(29,30)24-19-11-8-15(23)12-18(19)22/h4,6-13,20,24H,2-3,5H2,1H3/t13-,20+/m1/s1
InChIKeyKHDXRRSFLJPYBN-XCLFUZPHSA-N
XLogP4.91
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate
CID 155560601
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
CID 25206437
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
N-(2,4-difluorophenyl)-2-propan-2-ylcyclohex-2-ene-1-sulfonamide
CID 141012068
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509
N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
methyl 2-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342312
ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
CID 142760613
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 11634422) is [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is C[C@@H](OC(=O)C1=CCCC[C@@H]1S(=O)(=O)Nc1ccc(F)cc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is KHDXRRSFLJPYBN-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H20ClFN2O6S/c1-13(14-6-9-16(10-7-14)25(27)28)31-21(26)17-4-2-3-5-20(17)32(29,30)24-19-11-8-15(23)12-18(19)22/h4,6-13,20,24H,2-3,5H2,1H3/t13-,20+/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 482.92 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11634422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).