4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide

C24H30N2O3S2 — CID 71499904

IUPAC4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O3S2/c1-17(2)23-15-10-20(5)16-24(23)25-30(27,21-11-6-18(3)7-12-21)26-31(28,29)22-13-8-19(4)9-14-22/h6-9,11-14,16,23-24H,1,10,15H2,2-5H3,(H,25,26,27)/t23-,24+,30?/m1/s1
InChIKeyLSHNEGQUAQLTNW-JRHAALFUSA-N
MW458.65 g/mol
LogP5.32
Rot. Bonds6

About 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 71499904) has the molecular formula C24H30N2O3S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID71499904
Molecular FormulaC24H30N2O3S2
Molecular Weight458.65 g/mol
Exact Mass458.17
IUPAC Name4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H30N2O3S2/c1-17(2)23-15-10-20(5)16-24(23)25-30(27,21-11-6-18(3)7-12-21)26-31(28,29)22-13-8-19(4)9-14-22/h6-9,11-14,16,23-24H,1,10,15H2,2-5H3,(H,25,26,27)/t23-,24+,30?/m1/s1
InChIKeyLSHNEGQUAQLTNW-JRHAALFUSA-N
XLogP5.32
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide with MolForge

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Related Compounds

[(3R)-3-[[S-(4-methylphenyl)-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]cyclohexen-1-yl] prop-2-enyl carbonate
CID 71500273
4-methyl-N-[[[(2R)-4-methylpent-3-en-2-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 101455621
N-[[[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101455616
2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid
CID 175370865
N-[[[(E,3R)-hex-4-en-3-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 135008385
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 153283469
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde
CID 146512478
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
(1R)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene;methane
CID 143590752
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 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) is 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide is C=C(C)[C@H]1CCC(C)=C[C@@H]1NS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is LSHNEGQUAQLTNW-JRHAALFUSA-N. The full InChI is InChI=1S/C24H30N2O3S2/c1-17(2)23-15-10-20(5)16-24(23)25-30(27,21-11-6-18(3)7-12-21)26-31(28,29)22-13-8-19(4)9-14-22/h6-9,11-14,16,23-24H,1,10,15H2,2-5H3,(H,25,26,27)/t23-,24+,30?/m1/s1.
What are the key properties of 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 458.65 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)-[[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]amino]-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 71499904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).