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

C24H23NO3S2 — CID 163201565

IUPAC4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C#Cc2ccccc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H23NO3S2/c1-18-10-12-23(13-11-18)30(27,28)25-29(26,15-14-22-8-6-5-7-9-22)24-20(3)16-19(2)17-21(24)4/h5-13,16-17H,1-4H3
InChIKeyIZFMJTJCUKXBEL-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.15
Rot. Bonds3

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

4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 163201565) has the molecular formula C24H23NO3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
PubChem CID163201565
Molecular FormulaC24H23NO3S2
Molecular Weight437.59 g/mol
Exact Mass437.11
IUPAC Name4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(C#Cc2ccccc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C24H23NO3S2/c1-18-10-12-23(13-11-18)30(27,28)25-29(26,15-14-22-8-6-5-7-9-22)24-20(3)16-19(2)17-21(24)4/h5-13,16-17H,1-4H3
InChIKeyIZFMJTJCUKXBEL-UHFFFAOYSA-N
XLogP5.15
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
4-methyl-N-[(4-methylphenyl)-[2-(2-methylphenyl)ethynyl]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 163201557
4-methyl-N-[methyl-oxo-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 11163963
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
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
4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide
CID 134875992
4-methyl-N-(phenylimino-λ4-sulfanylidene)benzenesulfonamide
CID 23936503
1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene
CID 15505872

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide (CID 163201565) is 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(C#Cc2ccccc2)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is IZFMJTJCUKXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S2/c1-18-10-12-23(13-11-18)30(27,28)25-29(26,15-14-22-8-6-5-7-9-22)24-20(3)16-19(2)17-21(24)4/h5-13,16-17H,1-4H3.
What are the key properties of 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 437.59 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[oxo-(2-phenylethynyl)-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 163201565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).