N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide

C31H39F2N2O6PS — CID 87789135

IUPACN-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccccc2N2CCCCC2)S(=O)(=O)c2ccccc2OC)cc1
InChIInChI=1S/C31H39F2N2O6PS/c1-4-40-42(36,41-5-2)31(32,33)27-19-17-25(18-20-27)23-35(43(37,38)30-16-10-9-15-29(30)39-3)24-26-13-7-8-14-28(26)34-21-11-6-12-22-34/h7-10,13-20H,4-6,11-12,21-24H2,1-3H3
InChIKeyAMADCWBIIYSKSK-UHFFFAOYSA-N
MW636.70 g/mol
LogP7.39
Rot. Bonds14

About N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide

N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide (PubChem CID 87789135) has the molecular formula C31H39F2N2O6PS and a molecular weight of 636.70 g/mol. Its IUPAC name is N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
PubChem CID87789135
Molecular FormulaC31H39F2N2O6PS
Molecular Weight636.70 g/mol
Exact Mass636.22
IUPAC NameN-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccccc2N2CCCCC2)S(=O)(=O)c2ccccc2OC)cc1
InChIInChI=1S/C31H39F2N2O6PS/c1-4-40-42(36,41-5-2)31(32,33)27-19-17-25(18-20-27)23-35(43(37,38)30-16-10-9-15-29(30)39-3)24-26-13-7-8-14-28(26)34-21-11-6-12-22-34/h7-10,13-20H,4-6,11-12,21-24H2,1-3H3
InChIKeyAMADCWBIIYSKSK-UHFFFAOYSA-N
XLogP7.39
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
CID 87789696
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
CID 86605700
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
CID 69337158
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11498230

Frequently Asked Questions

What is the IUPAC name of N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide (CID 87789135) is N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide is CCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccccc2N2CCCCC2)S(=O)(=O)c2ccccc2OC)cc1.
What is the InChIKey of N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is AMADCWBIIYSKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N2O6PS/c1-4-40-42(36,41-5-2)31(32,33)27-19-17-25(18-20-27)23-35(43(37,38)30-16-10-9-15-29(30)39-3)24-26-13-7-8-14-28(26)34-21-11-6-12-22-34/h7-10,13-20H,4-6,11-12,21-24H2,1-3H3.
What are the key properties of N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 636.70 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 87789135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).