[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C23H29ClF2NO6PS — CID 58663122

IUPAC[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)CC1CCCCCC1
InChIInChI=1S/C23H29ClF2NO6PS/c1-33-21-10-6-7-11-22(21)35(31,32)27(15-17-8-4-2-3-5-9-17)16-18-12-13-19(20(24)14-18)23(25,26)34(28,29)30/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3,(H2,28,29,30)
InChIKeyWLTYBKICLAEXEF-UHFFFAOYSA-N
MW551.98 g/mol
LogP5.74
Rot. Bonds9

About [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 58663122) has the molecular formula C23H29ClF2NO6PS and a molecular weight of 551.98 g/mol. Its IUPAC name is [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID58663122
Molecular FormulaC23H29ClF2NO6PS
Molecular Weight551.98 g/mol
Exact Mass551.11
IUPAC Name[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)CC1CCCCCC1
InChIInChI=1S/C23H29ClF2NO6PS/c1-33-21-10-6-7-11-22(21)35(31,32)27(15-17-8-4-2-3-5-9-17)16-18-12-13-19(20(24)14-18)23(25,26)34(28,29)30/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3,(H2,28,29,30)
InChIKeyWLTYBKICLAEXEF-UHFFFAOYSA-N
XLogP5.74
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
CID 69337158
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
CID 58663218
[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde
CID 143170510
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117
methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
CID 69337428
[[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
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 87789135

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 58663122) is [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccccc1S(=O)(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)CC1CCCCCC1.
What is the InChIKey of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WLTYBKICLAEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2NO6PS/c1-33-21-10-6-7-11-22(21)35(31,32)27(15-17-8-4-2-3-5-9-17)16-18-12-13-19(20(24)14-18)23(25,26)34(28,29)30/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3,(H2,28,29,30).
What are the key properties of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 551.98 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 58663122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).