4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide

C40H34N2O4P2S2 — CID 134875992

IUPAC4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=P(C#CP(=NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H34N2O4P2S2/c1-33-23-27-39(28-24-33)49(43,44)41-47(35-15-7-3-8-16-35,36-17-9-4-10-18-36)31-32-48(37-19-11-5-12-20-37,38-21-13-6-14-22-38)42-50(45,46)40-29-25-34(2)26-30-40/h3-30H,1-2H3
InChIKeySGDVZDFUQSFTIC-UHFFFAOYSA-N
MW732.80 g/mol
LogP8.00
Rot. Bonds8

About 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide

4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide (PubChem CID 134875992) has the molecular formula C40H34N2O4P2S2 and a molecular weight of 732.80 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide
PubChem CID134875992
Molecular FormulaC40H34N2O4P2S2
Molecular Weight732.80 g/mol
Exact Mass732.14
IUPAC Name4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=P(C#CP(=NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H34N2O4P2S2/c1-33-23-27-39(28-24-33)49(43,44)41-47(35-15-7-3-8-16-35,36-17-9-4-10-18-36)31-32-48(37-19-11-5-12-20-37,38-21-13-6-14-22-38)42-50(45,46)40-29-25-34(2)26-30-40/h3-30H,1-2H3
InChIKeySGDVZDFUQSFTIC-UHFFFAOYSA-N
XLogP8.00
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide (CID 134875992) is 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=P(C#CP(=NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide?
The InChIKey is SGDVZDFUQSFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O4P2S2/c1-33-23-27-39(28-24-33)49(43,44)41-47(35-15-7-3-8-16-35,36-17-9-4-10-18-36)31-32-48(37-19-11-5-12-20-37,38-21-13-6-14-22-38)42-50(45,46)40-29-25-34(2)26-30-40/h3-30H,1-2H3.
What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide?
4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide has a molecular weight of 732.80 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-λ5-phosphanyl]ethynyl-diphenyl-λ5-phosphanylidene]benzenesulfonamide is sourced from PubChem (CID 134875992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).