4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide

C21H22NO4PS — CID 54172963

IUPAC4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)P(=O)(Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H22NO4PS/c1-17-13-15-21(16-14-17)28(24,25)22-18(2)27(23,20-11-7-4-8-12-20)26-19-9-5-3-6-10-19/h3-16,18,22H,1-2H3
InChIKeyOWHNXBVODQLAIU-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.30
Rot. Bonds7

About 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide

4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide (PubChem CID 54172963) has the molecular formula C21H22NO4PS and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide
PubChem CID54172963
Molecular FormulaC21H22NO4PS
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)P(=O)(Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H22NO4PS/c1-17-13-15-21(16-14-17)28(24,25)22-18(2)27(23,20-11-7-4-8-12-20)26-19-9-5-3-6-10-19/h3-16,18,22H,1-2H3
InChIKeyOWHNXBVODQLAIU-UHFFFAOYSA-N
XLogP4.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
CID 21427381
4-methyl-N-[(1S)-2-methyl-1-phenoxyprop-2-enyl]benzenesulfonamide
CID 134958615
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide
CID 21204749
N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide
CID 90122610
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
1-[(4-methylphenyl)sulfonylamino]ethoxy-oxo-phenylphosphanium
CID 21427376
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide (CID 54172963) is 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)P(=O)(Oc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide?
The InChIKey is OWHNXBVODQLAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4PS/c1-17-13-15-21(16-14-17)28(24,25)22-18(2)27(23,20-11-7-4-8-12-20)26-19-9-5-3-6-10-19/h3-16,18,22H,1-2H3.
What are the key properties of 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide?
4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide has a molecular weight of 415.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide is sourced from PubChem (CID 54172963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).