4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide

C20H27NO3S2 — CID 10668295

IUPAC4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
SMILESCCCCC(C)CS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27NO3S2/c1-4-5-9-18(3)16-25(22,19-10-7-6-8-11-19)21-26(23,24)20-14-12-17(2)13-15-20/h6-8,10-15,18H,4-5,9,16H2,1-3H3
InChIKeyVZFXVXAPRPXJSG-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.04
Rot. Bonds8

About 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide

4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide (PubChem CID 10668295) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
PubChem CID10668295
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC Name4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
SMILESCCCCC(C)CS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27NO3S2/c1-4-5-9-18(3)16-25(22,19-10-7-6-8-11-19)21-26(23,24)20-14-12-17(2)13-15-20/h6-8,10-15,18H,4-5,9,16H2,1-3H3
InChIKeyVZFXVXAPRPXJSG-UHFFFAOYSA-N
XLogP5.04
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclohexylhexyl-oxo-phenyl-lambda6-sulfanylidene)-4-methylbenzenesulfonamide
CID 10766445
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
[(2R)-3-methyl-1-[N-(4-methylphenyl)sulfonyl-S-phenylsulfonimidoyl]butan-2-yl] methanesulfonate
CID 10456929
4-methyl-N-[oxo-phenyl-(2-phenyl-1-trimethylsilylhexyl)-λ6-sulfanylidene]benzenesulfonamide
CID 10697470
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
4-methyl-N-[[(2R,3R)-3-octyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 10789691
N-[[(2R,3S)-3-heptyloxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10455650
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide (CID 10668295) is 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide is CCCCC(C)CS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide?
The InChIKey is VZFXVXAPRPXJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-4-5-9-18(3)16-25(22,19-10-7-6-8-11-19)21-26(23,24)20-14-12-17(2)13-15-20/h6-8,10-15,18H,4-5,9,16H2,1-3H3.
What are the key properties of 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide?
4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide has a molecular weight of 393.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide is sourced from PubChem (CID 10668295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).