N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide

C23H26NO3PS — CID 21427381

IUPACN-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc(C)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26NO3PS/c1-3-10-23(24-29(26,27)22-17-15-19(2)16-18-22)28(25,20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-18,23-24H,3,10H2,1-2H3
InChIKeyHKIZXFROJATQMK-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.41
Rot. Bonds8

About N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide

N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide (PubChem CID 21427381) has the molecular formula C23H26NO3PS and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
PubChem CID21427381
Molecular FormulaC23H26NO3PS
Molecular Weight427.51 g/mol
Exact Mass427.14
IUPAC NameN-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc(C)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26NO3PS/c1-3-10-23(24-29(26,27)22-17-15-19(2)16-18-22)28(25,20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-18,23-24H,3,10H2,1-2H3
InChIKeyHKIZXFROJATQMK-UHFFFAOYSA-N
XLogP4.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide
CID 21204749
4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide
CID 54172963
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405

Frequently Asked Questions

What is the IUPAC name of N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide (CID 21427381) is N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide is CCCC(NS(=O)(=O)c1ccc(C)cc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is HKIZXFROJATQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO3PS/c1-3-10-23(24-29(26,27)22-17-15-19(2)16-18-22)28(25,20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-18,23-24H,3,10H2,1-2H3.
What are the key properties of N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide?
N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 427.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 21427381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).