4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide

C19H21N3O6S — CID 16833694

IUPAC4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O6S/c1-21(13-17-3-2-12-28-17)29(26,27)18-10-4-14(5-11-18)19(23)20-15-6-8-16(9-7-15)22(24)25/h4-11,17H,2-3,12-13H2,1H3,(H,20,23)
InChIKeyDQWZSBYKEBKQSK-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.65
Rot. Bonds7

About 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide (PubChem CID 16833694) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide
PubChem CID16833694
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O6S/c1-21(13-17-3-2-12-28-17)29(26,27)18-10-4-14(5-11-18)19(23)20-15-6-8-16(9-7-15)22(24)25/h4-11,17H,2-3,12-13H2,1H3,(H,20,23)
InChIKeyDQWZSBYKEBKQSK-UHFFFAOYSA-N
XLogP2.65
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
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-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide?
The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide (CID 16833694) is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide?
The InChIKey is DQWZSBYKEBKQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-21(13-17-3-2-12-28-17)29(26,27)18-10-4-14(5-11-18)19(23)20-15-6-8-16(9-7-15)22(24)25/h4-11,17H,2-3,12-13H2,1H3,(H,20,23).
What are the key properties of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide?
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide has a molecular weight of 419.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 16833694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).