N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide

C25H21BrNO5PS — CID 21179229

IUPACN-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrNO5PS/c26-21-18-16-20(17-19-21)25(27-34(29,30)24-14-8-3-9-15-24)33(28,31-22-10-4-1-5-11-22)32-23-12-6-2-7-13-23/h1-19,25,27H
InChIKeyVYFRMTYXCJFPFW-UHFFFAOYSA-N
MW558.39 g/mol
LogP6.78
Rot. Bonds9

About N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide

N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide (PubChem CID 21179229) has the molecular formula C25H21BrNO5PS and a molecular weight of 558.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide
PubChem CID21179229
Molecular FormulaC25H21BrNO5PS
Molecular Weight558.39 g/mol
Exact Mass557.01
IUPAC NameN-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrNO5PS/c26-21-18-16-20(17-19-21)25(27-34(29,30)24-14-8-3-9-15-24)33(28,31-22-10-4-1-5-11-22)32-23-12-6-2-7-13-23/h1-19,25,27H
InChIKeyVYFRMTYXCJFPFW-UHFFFAOYSA-N
XLogP6.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-diphenoxyphosphoryl-(4-fluorophenyl)methyl]benzenesulfonamide
CID 2307158
N-[(S)-diphenoxyphosphoryl(thiophen-2-yl)methyl]benzenesulfonamide
CID 2307159
1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene
CID 94035129
(2R)-2-(benzenesulfonamido)-2-(4-bromophenyl)acetate
CID 6973917
N-[diphenylphosphoryl-(4-fluorophenyl)methyl]benzenesulfonamide
CID 3670731
N-[anilino(phenoxy)phosphoryl]benzenesulfonamide
CID 25035075
N-[4-[[diethoxyphosphoryl(phenyl)methyl]sulfamoyl]phenyl]acetamide
CID 74225952
[benzenesulfonamido(phosphono)methyl]phosphonic acid
CID 10068042
methyl (2R)-2-[(4-bromophenyl)sulfonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 154634382
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
4-methyl-N-[1-[phenoxy(phenyl)phosphoryl]ethyl]benzenesulfonamide
CID 54172963
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide (CID 21179229) is N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide is O=P(Oc1ccccc1)(Oc1ccccc1)C(NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide?
The InChIKey is VYFRMTYXCJFPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrNO5PS/c26-21-18-16-20(17-19-21)25(27-34(29,30)24-14-8-3-9-15-24)33(28,31-22-10-4-1-5-11-22)32-23-12-6-2-7-13-23/h1-19,25,27H.
What are the key properties of N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide?
N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide has a molecular weight of 558.39 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-diphenoxyphosphorylmethyl]benzenesulfonamide is sourced from PubChem (CID 21179229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).