N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide

C32H41F4NO8P2S — CID 86605689

IUPACN,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(OCC)OCC)cc2)S(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C32H41F4NO8P2S/c1-5-42-46(38,43-6-2)31(33,34)29-18-14-27(15-19-29)24-37(48(40,41)23-22-26-12-10-9-11-13-26)25-28-16-20-30(21-17-28)32(35,36)47(39,44-7-3)45-8-4/h9-21H,5-8,22-25H2,1-4H3
InChIKeyAEHCPHSNTDSAMY-UHFFFAOYSA-N
MW737.69 g/mol
LogP8.89
Rot. Bonds20

About N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide

N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide (PubChem CID 86605689) has the molecular formula C32H41F4NO8P2S and a molecular weight of 737.69 g/mol. Its IUPAC name is N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide
PubChem CID86605689
Molecular FormulaC32H41F4NO8P2S
Molecular Weight737.69 g/mol
Exact Mass737.20
IUPAC NameN,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(OCC)OCC)cc2)S(=O)(=O)CCc2ccccc2)cc1
InChIInChI=1S/C32H41F4NO8P2S/c1-5-42-46(38,43-6-2)31(33,34)29-18-14-27(15-19-29)24-37(48(40,41)23-22-26-12-10-9-11-13-26)25-28-16-20-30(21-17-28)32(35,36)47(39,44-7-3)45-8-4/h9-21H,5-8,22-25H2,1-4H3
InChIKeyAEHCPHSNTDSAMY-UHFFFAOYSA-N
XLogP8.89
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]benzenesulfonamide
CID 86605697
butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
CID 87789696
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
CID 21088749
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 87789135
2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
CID 86605700
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
CID 87567662
N-benzyl-N-ethyl-2-(2-methoxyethoxy)ethanesulfonamide
CID 110410492
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-en-1-ol
CID 91554178

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide?
The IUPAC name of N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide (CID 86605689) is N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide?
The canonical SMILES for N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide is CCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(OCC)OCC)cc2)S(=O)(=O)CCc2ccccc2)cc1.
What is the InChIKey of N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide?
The InChIKey is AEHCPHSNTDSAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F4NO8P2S/c1-5-42-46(38,43-6-2)31(33,34)29-18-14-27(15-19-29)24-37(48(40,41)23-22-26-12-10-9-11-13-26)25-28-16-20-30(21-17-28)32(35,36)47(39,44-7-3)45-8-4/h9-21H,5-8,22-25H2,1-4H3.
What are the key properties of N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide?
N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide has a molecular weight of 737.69 g/mol, XLogP of 8.89, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 86605689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).