(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate

C19H22N2O6S — CID 7901653

IUPAC(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6S/c1-4-20(5-2)28(25,26)16-11-10-14(3)17(12-16)19(22)27-13-15-8-6-7-9-18(15)21(23)24/h6-12H,4-5,13H2,1-3H3
InChIKeyWKBLWPKHNKEQHX-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.29
Rot. Bonds8

About (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate

(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate (PubChem CID 7901653) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
PubChem CID7901653
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6S/c1-4-20(5-2)28(25,26)16-11-10-14(3)17(12-16)19(22)27-13-15-8-6-7-9-18(15)21(23)24/h6-12H,4-5,13H2,1-3H3
InChIKeyWKBLWPKHNKEQHX-UHFFFAOYSA-N
XLogP3.29
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.29
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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Related Compounds

(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(2-methylphenyl)methyl 4-(diethylsulfamoyl)benzoate
CID 7784760
5-(diethylsulfamoyl)-2-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 39142258
(2-methylphenyl)methyl 3-(diethylsulfamoyl)benzoate
CID 7970187
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901642
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 4615774
[2-(cyclopropylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902029

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate (CID 7901653) is (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate?
The InChIKey is WKBLWPKHNKEQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-20(5-2)28(25,26)16-11-10-14(3)17(12-16)19(22)27-13-15-8-6-7-9-18(15)21(23)24/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate?
(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate has a molecular weight of 406.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 7901653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).