methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate

C17H16F2N2O6S — CID 99790488

IUPACmethyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O6S/c1-10(11-4-7-14(18)15(19)8-11)20(2)28(25,26)16-9-12(21(23)24)5-6-13(16)17(22)27-3/h4-10H,1-3H3/t10-/m1/s1
InChIKeyKAXGEHOSPJINHU-SNVBAGLBSA-N
MW414.39 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate

methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate (PubChem CID 99790488) has the molecular formula C17H16F2N2O6S and a molecular weight of 414.39 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate
PubChem CID99790488
Molecular FormulaC17H16F2N2O6S
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Namemethyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O6S/c1-10(11-4-7-14(18)15(19)8-11)20(2)28(25,26)16-9-12(21(23)24)5-6-13(16)17(22)27-3/h4-10H,1-3H3/t10-/m1/s1
InChIKeyKAXGEHOSPJINHU-SNVBAGLBSA-N
XLogP3.04
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate?
The IUPAC name of methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate (CID 99790488) is methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate?
The InChIKey is KAXGEHOSPJINHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16F2N2O6S/c1-10(11-4-7-14(18)15(19)8-11)20(2)28(25,26)16-9-12(21(23)24)5-6-13(16)17(22)27-3/h4-10H,1-3H3/t10-/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate?
methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate has a molecular weight of 414.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylsulfamoyl]-4-nitrobenzoate is sourced from PubChem (CID 99790488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).