N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide

C18H24NO4PS — CID 85216866

IUPACN-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
SMILESCCOP(=O)(OCC)C(NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H24NO4PS/c1-4-22-24(20,23-5-2)18(16-9-7-6-8-10-16)19-25(21)17-13-11-15(3)12-14-17/h6-14,18-19H,4-5H2,1-3H3
InChIKeyCGKLHXBLKPCVKA-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.57
Rot. Bonds9

About N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide

N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide (PubChem CID 85216866) has the molecular formula C18H24NO4PS and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
PubChem CID85216866
Molecular FormulaC18H24NO4PS
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
SMILESCCOP(=O)(OCC)C(NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H24NO4PS/c1-4-22-24(20,23-5-2)18(16-9-7-6-8-10-16)19-25(21)17-13-11-15(3)12-14-17/h6-14,18-19H,4-5H2,1-3H3
InChIKeyCGKLHXBLKPCVKA-UHFFFAOYSA-N
XLogP4.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.57
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

(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide
CID 11248958
1-diethoxyphosphoryl-N-diphenoxyphosphoryl-1-phenylmethanamine
CID 23415563
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]benzenesulfonamide
CID 3701055
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 102493388
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide (CID 85216866) is N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide is CCOP(=O)(OCC)C(NS(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide?
The InChIKey is CGKLHXBLKPCVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO4PS/c1-4-22-24(20,23-5-2)18(16-9-7-6-8-10-16)19-25(21)17-13-11-15(3)12-14-17/h6-14,18-19H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide?
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide has a molecular weight of 381.43 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 85216866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).