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

C23H22ClFN2O8S — CID 155560601

IUPACethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H22ClFN2O8S/c1-2-34-22(28)18-5-3-4-6-21(18)36(32,33)26(20-12-9-16(25)13-19(20)24)23(29)35-14-15-7-10-17(11-8-15)27(30)31/h5,7-13,21H,2-4,6,14H2,1H3
InChIKeyVBJFEFASEDZEIL-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.90
Rot. Bonds8

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

ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 155560601) has the molecular formula C23H22ClFN2O8S and a molecular weight of 540.95 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate
PubChem CID155560601
Molecular FormulaC23H22ClFN2O8S
Molecular Weight540.95 g/mol
Exact Mass540.08
IUPAC Nameethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C23H22ClFN2O8S/c1-2-34-22(28)18-5-3-4-6-21(18)36(32,33)26(20-12-9-16(25)13-19(20)24)23(29)35-14-15-7-10-17(11-8-15)27(30)31/h5,7-13,21H,2-4,6,14H2,1H3
InChIKeyVBJFEFASEDZEIL-UHFFFAOYSA-N
XLogP4.90
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 24897627
4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate
CID 159212021
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11634422
(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate
CID 89161874
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
ethyl 6-[(3-chlorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11624336
(4-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18277585
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 7505892
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate (CID 155560601) is ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is VBJFEFASEDZEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O8S/c1-2-34-22(28)18-5-3-4-6-21(18)36(32,33)26(20-12-9-16(25)13-19(20)24)23(29)35-14-15-7-10-17(11-8-15)27(30)31/h5,7-13,21H,2-4,6,14H2,1H3.
What are the key properties of ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate?
ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 540.95 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 155560601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).