4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide

C22H23NO3S2 — CID 15890169

IUPAC4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H23NO3S2/c1-16-10-12-21(13-11-16)28(25,26)23-27(24,20-8-6-5-7-9-20)22-18(3)14-17(2)15-19(22)4/h5-15H,1-4H3
InChIKeyONYPJTTXOMJEMS-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.20
Rot. Bonds4

About 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 15890169) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
PubChem CID15890169
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H23NO3S2/c1-16-10-12-21(13-11-16)28(25,26)23-27(24,20-8-6-5-7-9-20)22-18(3)14-17(2)15-19(22)4/h5-15H,1-4H3
InChIKeyONYPJTTXOMJEMS-UHFFFAOYSA-N
XLogP5.20
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
4-methyl-N-[methyl-oxo-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 11163963
4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 163201565
CID 10623150
CID 10623150
4-methyl-N-[(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 86015739
2-(benzenesulfonylmethylsulfonyl)-1,3,5-trimethylbenzene
CID 139788361
N-[[(S)-fluoro-(4-methylphenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337609
N-[[(R)-fluoro(phenyl)methyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86328639
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
CID 172832432
CID 172832432
N-(2-methoxy-3,5-dimethylphenyl)iminobenzenesulfonamide
CID 21343022
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide (CID 15890169) is 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(c2ccccc2)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is ONYPJTTXOMJEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-16-10-12-21(13-11-16)28(25,26)23-27(24,20-8-6-5-7-9-20)22-18(3)14-17(2)15-19(22)4/h5-15H,1-4H3.
What are the key properties of 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 413.56 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 15890169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).