N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide

C22H26N5O7PS2 — CID 21238898

IUPACN-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NP(=O)(NNS(=O)(=O)c2ccc(C)cc2)NNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H26N5O7PS2/c1-16-7-11-20(12-8-16)36(30,31)26-24-35(29,23-22(28)18-5-4-6-19(15-18)34-3)25-27-37(32,33)21-13-9-17(2)10-14-21/h4-15,26-27H,1-3H3,(H3,23,24,25,28,29)
InChIKeyCIAJMYUHIKUEMC-UHFFFAOYSA-N
MW567.59 g/mol
LogP2.12
Rot. Bonds11

About N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide

N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide (PubChem CID 21238898) has the molecular formula C22H26N5O7PS2 and a molecular weight of 567.59 g/mol. Its IUPAC name is N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide.

Molecular Properties

Compound NameN-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide
PubChem CID21238898
Molecular FormulaC22H26N5O7PS2
Molecular Weight567.59 g/mol
Exact Mass567.10
IUPAC NameN-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NP(=O)(NNS(=O)(=O)c2ccc(C)cc2)NNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H26N5O7PS2/c1-16-7-11-20(12-8-16)36(30,31)26-24-35(29,23-22(28)18-5-4-6-19(15-18)34-3)25-27-37(32,33)21-13-9-17(2)10-14-21/h4-15,26-27H,1-3H3,(H3,23,24,25,28,29)
InChIKeyCIAJMYUHIKUEMC-UHFFFAOYSA-N
XLogP2.12
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide?
The IUPAC name of N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide (CID 21238898) is N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide.
What is the SMILES notation for N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide?
The canonical SMILES for N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide is COc1cccc(C(=O)NP(=O)(NNS(=O)(=O)c2ccc(C)cc2)NNS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide?
The InChIKey is CIAJMYUHIKUEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O7PS2/c1-16-7-11-20(12-8-16)36(30,31)26-24-35(29,23-22(28)18-5-4-6-19(15-18)34-3)25-27-37(32,33)21-13-9-17(2)10-14-21/h4-15,26-27H,1-3H3,(H3,23,24,25,28,29).
What are the key properties of N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide?
N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide has a molecular weight of 567.59 g/mol, XLogP of 2.12, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis[2-(4-methylphenyl)sulfonylhydrazinyl]phosphoryl-3-methoxybenzamide is sourced from PubChem (CID 21238898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).