[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

C27H30ClF2N2O6PS — CID 58663233

IUPAC[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1N1CCCCC1
InChIInChI=1S/C27H30ClF2N2O6PS/c1-38-25-11-5-6-12-26(25)40(36,37)32(19-21-9-3-4-10-24(21)31-15-7-2-8-16-31)18-20-13-14-22(23(28)17-20)27(29,30)39(33,34)35/h3-6,9-14,17H,2,7-8,15-16,18-19H2,1H3,(H2,33,34,35)
InChIKeyVJCLMCBIYZGRFV-UHFFFAOYSA-N
MW615.04 g/mol
LogP5.96
Rot. Bonds10

About [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 58663233) has the molecular formula C27H30ClF2N2O6PS and a molecular weight of 615.04 g/mol. Its IUPAC name is [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID58663233
Molecular FormulaC27H30ClF2N2O6PS
Molecular Weight615.04 g/mol
Exact Mass614.12
IUPAC Name[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1N1CCCCC1
InChIInChI=1S/C27H30ClF2N2O6PS/c1-38-25-11-5-6-12-26(25)40(36,37)32(19-21-9-3-4-10-24(21)31-15-7-2-8-16-31)18-20-13-14-22(23(28)17-20)27(29,30)39(33,34)35/h3-6,9-14,17H,2,7-8,15-16,18-19H2,1H3,(H2,33,34,35)
InChIKeyVJCLMCBIYZGRFV-UHFFFAOYSA-N
XLogP5.96
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[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
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 87789135
[[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
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117
[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
CID 69337428
2-[benzyl-[[3-chloro-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]sulfamoyl]benzamide
CID 86605700
[[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663154

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 58663233) is [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1N1CCCCC1.
What is the InChIKey of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VJCLMCBIYZGRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N2O6PS/c1-38-25-11-5-6-12-26(25)40(36,37)32(19-21-9-3-4-10-24(21)31-15-7-2-8-16-31)18-20-13-14-22(23(28)17-20)27(29,30)39(33,34)35/h3-6,9-14,17H,2,7-8,15-16,18-19H2,1H3,(H2,33,34,35).
What are the key properties of [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 615.04 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 58663233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).