[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate

C22H24N2O8S2 — CID 11005717

IUPAC[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O[C@@H]2C=C[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O8S2/c1-15-3-11-19(12-4-15)33(27,28)23-21(25)31-17-7-9-18(10-8-17)32-22(26)24-34(29,30)20-13-5-16(2)6-14-20/h3-7,9,11-14,17-18H,8,10H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+
InChIKeyGMVXLZBETVTHMT-HDICACEKSA-N
MW508.57 g/mol
LogP2.92
Rot. Bonds6

About [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate

[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 11005717) has the molecular formula C22H24N2O8S2 and a molecular weight of 508.57 g/mol. Its IUPAC name is [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID11005717
Molecular FormulaC22H24N2O8S2
Molecular Weight508.57 g/mol
Exact Mass508.10
IUPAC Name[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O[C@@H]2C=C[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O8S2/c1-15-3-11-19(12-4-15)33(27,28)23-21(25)31-17-7-9-18(10-8-17)32-22(26)24-34(29,30)20-13-5-16(2)6-14-20/h3-7,9,11-14,17-18H,8,10H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+
InChIKeyGMVXLZBETVTHMT-HDICACEKSA-N
XLogP2.92
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 166940084
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
[(4R)-3,4-dihydro-2H-chromen-4-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 7102005
[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 98154208
[(1S,2R,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 98154207
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
methyl 2-[(2R,3R)-1-(methylcarbamoyl)-3-[(4-methylphenyl)sulfonylcarbamoyloxy]pyrrolidin-2-yl]acetate
CID 10549666
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate (CID 11005717) is [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)O[C@@H]2C=C[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is GMVXLZBETVTHMT-HDICACEKSA-N. The full InChI is InChI=1S/C22H24N2O8S2/c1-15-3-11-19(12-4-15)33(27,28)23-21(25)31-17-7-9-18(10-8-17)32-22(26)24-34(29,30)20-13-5-16(2)6-14-20/h3-7,9,11-14,17-18H,8,10H2,1-2H3,(H,23,25)(H,24,26)/t17-,18+.
What are the key properties of [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 508.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11005717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).