[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite

C23H29ClF2NO6PS — CID 69337158

IUPAC[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(CP(=O)(OF)OF)c(Cl)c1)CC1CCCCCC1
InChIInChI=1S/C23H29ClF2NO6PS/c1-31-22-10-6-7-11-23(22)35(29,30)27(15-18-8-4-2-3-5-9-18)16-19-12-13-20(21(24)14-19)17-34(28,32-25)33-26/h6-7,10-14,18H,2-5,8-9,15-17H2,1H3
InChIKeyRSHOPCJFQUVMKQ-UHFFFAOYSA-N
MW551.98 g/mol
LogP7.01
Rot. Bonds11

About [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite

[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite (PubChem CID 69337158) 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]methyl-fluorooxyphosphoryl] hypofluorite.

Molecular Properties

Compound Name[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
PubChem CID69337158
Molecular FormulaC23H29ClF2NO6PS
Molecular Weight551.98 g/mol
Exact Mass551.11
IUPAC Name[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(CP(=O)(OF)OF)c(Cl)c1)CC1CCCCCC1
InChIInChI=1S/C23H29ClF2NO6PS/c1-31-22-10-6-7-11-23(22)35(29,30)27(15-18-8-4-2-3-5-9-18)16-19-12-13-20(21(24)14-19)17-34(28,32-25)33-26/h6-7,10-14,18H,2-5,8-9,15-17H2,1H3
InChIKeyRSHOPCJFQUVMKQ-UHFFFAOYSA-N
XLogP7.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-difluoromethyl]phosphonic acid
CID 58663122
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
[[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
4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-methoxy-N-[(2-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 87789135
N-(cyclobutylmethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 107398325
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 166187697
[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
The IUPAC name of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite (CID 69337158) is [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite.
What is the SMILES notation for [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
The canonical SMILES for [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite is COc1ccccc1S(=O)(=O)N(Cc1ccc(CP(=O)(OF)OF)c(Cl)c1)CC1CCCCCC1.
What is the InChIKey of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
The InChIKey is RSHOPCJFQUVMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2NO6PS/c1-31-22-10-6-7-11-23(22)35(29,30)27(15-18-8-4-2-3-5-9-18)16-19-12-13-20(21(24)14-19)17-34(28,32-25)33-26/h6-7,10-14,18H,2-5,8-9,15-17H2,1H3.
What are the key properties of [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite has a molecular weight of 551.98 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite is sourced from PubChem (CID 69337158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).