2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide

C17H21ClNO5PS — CID 3701055

IUPAC2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide
SMILESCCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C17H21ClNO5PS/c1-3-23-25(20,24-4-2)17(14-10-6-5-7-11-14)19-26(21,22)16-13-9-8-12-15(16)18/h5-13,17,19H,3-4H2,1-2H3
InChIKeyFGUFOAZBFLSIDD-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.58
Rot. Bonds9

About 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide

2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide (PubChem CID 3701055) has the molecular formula C17H21ClNO5PS and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide
PubChem CID3701055
Molecular FormulaC17H21ClNO5PS
Molecular Weight417.85 g/mol
Exact Mass417.06
IUPAC Name2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide
SMILESCCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C17H21ClNO5PS/c1-3-23-25(20,24-4-2)17(14-10-6-5-7-11-14)19-26(21,22)16-13-9-8-12-15(16)18/h5-13,17,19H,3-4H2,1-2H3
InChIKeyFGUFOAZBFLSIDD-UHFFFAOYSA-N
XLogP4.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.58
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-[4-[[diethoxyphosphoryl(phenyl)methyl]sulfamoyl]phenyl]acetamide
CID 74225952
N-[diethoxyphosphoryl(phenyl)methyl]-8-ethoxyquinoline-5-sulfonamide
CID 3857191
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
2-chloro-N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]benzenesulfonamide
CID 69464437
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
1-diethoxyphosphoryl-N-diphenoxyphosphoryl-1-phenylmethanamine
CID 23415563
N-[dipropoxyphosphoryl(phenyl)methyl]-2,2-dimethylpropanamide
CID 5162766
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide (CID 3701055) is 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide is CCOP(=O)(OCC)C(NS(=O)(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide?
The InChIKey is FGUFOAZBFLSIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClNO5PS/c1-3-23-25(20,24-4-2)17(14-10-6-5-7-11-14)19-26(21,22)16-13-9-8-12-15(16)18/h5-13,17,19H,3-4H2,1-2H3.
What are the key properties of 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide?
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide has a molecular weight of 417.85 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3701055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).