N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide

C29H26NO4PS — CID 134850121

IUPACN-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN(C#CP(=O)(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H26NO4PS/c1-24-13-19-29(20-14-24)36(32,33)30(23-25-15-17-26(34-2)18-16-25)21-22-35(31,27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,23H2,1-2H3
InChIKeyDLEVOYLIXXOMIH-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.13
Rot. Bonds7

About N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide

N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 134850121) has the molecular formula C29H26NO4PS and a molecular weight of 515.57 g/mol. Its IUPAC name is N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID134850121
Molecular FormulaC29H26NO4PS
Molecular Weight515.57 g/mol
Exact Mass515.13
IUPAC NameN-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN(C#CP(=O)(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H26NO4PS/c1-24-13-19-29(20-14-24)36(32,33)30(23-25-15-17-26(34-2)18-16-25)21-22-35(31,27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,23H2,1-2H3
InChIKeyDLEVOYLIXXOMIH-UHFFFAOYSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
CID 11429139
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 134849971
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134849395
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206

Frequently Asked Questions

What is the IUPAC name of N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (CID 134850121) is N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is COc1ccc(CN(C#CP(=O)(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is DLEVOYLIXXOMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO4PS/c1-24-13-19-29(20-14-24)36(32,33)30(23-25-15-17-26(34-2)18-16-25)21-22-35(31,27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-20H,23H2,1-2H3.
What are the key properties of N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 515.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).