(4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate

C16H16N2O6S — CID 2410123

IUPAC(4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S/c1-17(2)25(22,23)15-9-5-13(6-10-15)16(19)24-11-12-3-7-14(8-4-12)18(20)21/h3-10H,11H2,1-2H3
InChIKeyBMRWHWTVMZTRET-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.20
Rot. Bonds6

About (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate

(4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2410123) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2410123
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O6S/c1-17(2)25(22,23)15-9-5-13(6-10-15)16(19)24-11-12-3-7-14(8-4-12)18(20)21/h3-10H,11H2,1-2H3
InChIKeyBMRWHWTVMZTRET-UHFFFAOYSA-N
XLogP2.20
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.20
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 (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate (CID 2410123) is (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is BMRWHWTVMZTRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-17(2)25(22,23)15-9-5-13(6-10-15)16(19)24-11-12-3-7-14(8-4-12)18(20)21/h3-10H,11H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
(4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 364.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2410123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).