[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate

C18H17ClF2N2O8S — CID 55459171

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCOc1cc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H17ClF2N2O8S/c1-22(2)32(27,28)16-7-10(4-5-12(16)19)17(24)30-9-11-6-14(29-3)15(31-18(20)21)8-13(11)23(25)26/h4-8,18H,9H2,1-3H3
InChIKeyQLYUPAVAKMYQBK-UHFFFAOYSA-N
MW494.86 g/mol
LogP3.47
Rot. Bonds9

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 55459171) has the molecular formula C18H17ClF2N2O8S and a molecular weight of 494.86 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID55459171
Molecular FormulaC18H17ClF2N2O8S
Molecular Weight494.86 g/mol
Exact Mass494.04
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCOc1cc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H17ClF2N2O8S/c1-22(2)32(27,28)16-7-10(4-5-12(16)19)17(24)30-9-11-6-14(29-3)15(31-18(20)21)8-13(11)23(25)26/h4-8,18H,9H2,1-3H3
InChIKeyQLYUPAVAKMYQBK-UHFFFAOYSA-N
XLogP3.47
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 55459171) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate is COc1cc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is QLYUPAVAKMYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O8S/c1-22(2)32(27,28)16-7-10(4-5-12(16)19)17(24)30-9-11-6-14(29-3)15(31-18(20)21)8-13(11)23(25)26/h4-8,18H,9H2,1-3H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 494.86 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).