N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide

C25H35NO3S2 — CID 10766445

IUPACN-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
SMILESCCCCC(CS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H35NO3S2/c1-3-4-11-23(22-12-7-5-8-13-22)20-30(27,24-14-9-6-10-15-24)26-31(28,29)25-18-16-21(2)17-19-25/h6,9-10,14-19,22-23H,3-5,7-8,11-13,20H2,1-2H3
InChIKeyURYTYQIMXHJBHC-UHFFFAOYSA-N
MW461.69 g/mol
LogP6.60
Rot. Bonds9

About N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide

N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide (PubChem CID 10766445) has the molecular formula C25H35NO3S2 and a molecular weight of 461.69 g/mol. Its IUPAC name is N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
PubChem CID10766445
Molecular FormulaC25H35NO3S2
Molecular Weight461.69 g/mol
Exact Mass461.21
IUPAC NameN-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
SMILESCCCCC(CS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H35NO3S2/c1-3-4-11-23(22-12-7-5-8-13-22)20-30(27,24-14-9-6-10-15-24)26-31(28,29)25-18-16-21(2)17-19-25/h6,9-10,14-19,22-23H,3-5,7-8,11-13,20H2,1-2H3
InChIKeyURYTYQIMXHJBHC-UHFFFAOYSA-N
XLogP6.60
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
CID 10668295
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylhexyl)-λ6-sulfanylidene]benzenesulfonamide
CID 10697470
N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 25038897
[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate
CID 10456929
N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10455650
4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 10789691
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
(NE)-N-[cyclohexyl-[(E)-hex-1-enyl]-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 134874447
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
undecan-5-ylcyclohexane
CID 524419
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide (CID 10766445) is N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide is CCCCC(CS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide?
The InChIKey is URYTYQIMXHJBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S2/c1-3-4-11-23(22-12-7-5-8-13-22)20-30(27,24-14-9-6-10-15-24)26-31(28,29)25-18-16-21(2)17-19-25/h6,9-10,14-19,22-23H,3-5,7-8,11-13,20H2,1-2H3.
What are the key properties of N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide?
N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide has a molecular weight of 461.69 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10766445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).