[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate

C24H28N2O6S2 — CID 71500273

IUPAC[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C[C@H](NS(=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)CCC1
InChIInChI=1S/C24H28N2O6S2/c1-4-16-31-24(27)32-21-7-5-6-20(17-21)25-33(28,22-12-8-18(2)9-13-22)26-34(29,30)23-14-10-19(3)11-15-23/h4,8-15,17,20H,1,5-7,16H2,2-3H3,(H,25,26,28)/t20-,33?/m1/s1
InChIKeyGXFIJZWFXCZYGZ-SMAGUSHISA-N
MW504.63 g/mol
LogP4.80
Rot. Bonds8

About [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate

[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate (PubChem CID 71500273) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate
PubChem CID71500273
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C[C@H](NS(=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)CCC1
InChIInChI=1S/C24H28N2O6S2/c1-4-16-31-24(27)32-21-7-5-6-20(17-21)25-33(28,22-12-8-18(2)9-13-22)26-34(29,30)23-14-10-19(3)11-15-23/h4,8-15,17,20H,1,5-7,16H2,2-3H3,(H,25,26,28)/t20-,33?/m1/s1
InChIKeyGXFIJZWFXCZYGZ-SMAGUSHISA-N
XLogP4.80
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 71499904
[3-[tert-butyl(dimethyl)silyl]oxycyclohepten-1-yl] prop-2-enyl carbonate
CID 117070940
4-methyl-N-[(1R,2R)-2-prop-2-enoxycyclohexyl]benzenesulfonamide
CID 12032379
4-methyl-N-(2-prop-2-enoxycyclohexyl)benzenesulfonamide
CID 51355790
N-[[[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101455616
[(1E)-2-methylcycloocten-1-yl] prop-2-enyl carbonate
CID 45097845
4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 101455621
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
ethyl (3-methylcyclopentadecen-1-yl) carbonate
CID 68857639
N-(4-methylphenyl)sulfonyl-2-pent-4-enylcyclopentane-1-carboxamide
CID 177217614
N-[(1S,2S)-2-[bis(prop-2-enyl)amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 101206913
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate?
The IUPAC name of [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate (CID 71500273) is [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate?
The canonical SMILES for [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1=C[C@H](NS(=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)CCC1.
What is the InChIKey of [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate?
The InChIKey is GXFIJZWFXCZYGZ-SMAGUSHISA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-4-16-31-24(27)32-21-7-5-6-20(17-21)25-33(28,22-12-8-18(2)9-13-22)26-34(29,30)23-14-10-19(3)11-15-23/h4,8-15,17,20H,1,5-7,16H2,2-3H3,(H,25,26,28)/t20-,33?/m1/s1.
What are the key properties of [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate?
[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate has a molecular weight of 504.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate is sourced from PubChem (CID 71500273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).