(4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C19H20N2O7S — CID 2861159

IUPAC(4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C19H20N2O7S/c22-19(28-13-14-3-7-16(8-4-14)21(23)24)15-5-9-18(10-6-15)29(25,26)20-12-17-2-1-11-27-17/h3-10,17,20H,1-2,11-13H2
InChIKeyIZRWNBGAFFIRJZ-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.41
Rot. Bonds8

About (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

(4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 2861159) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID2861159
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C19H20N2O7S/c22-19(28-13-14-3-7-16(8-4-14)21(23)24)15-5-9-18(10-6-15)29(25,26)20-12-17-2-1-11-27-17/h3-10,17,20H,1-2,11-13H2
InChIKeyIZRWNBGAFFIRJZ-UHFFFAOYSA-N
XLogP2.41
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 2861159) is (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is IZRWNBGAFFIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c22-19(28-13-14-3-7-16(8-4-14)21(23)24)15-5-9-18(10-6-15)29(25,26)20-12-17-2-1-11-27-17/h3-10,17,20H,1-2,11-13H2.
What are the key properties of (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
(4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 420.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 2861159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).