4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C16H17N3O5S — CID 3716029

IUPAC4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-11-2-5-13(10-15(11)19(21)22)16(20)18-9-8-12-3-6-14(7-4-12)25(17,23)24/h2-7,10H,8-9H2,1H3,(H,18,20)(H2,17,23,24)
InChIKeyLYMFMAVNXIVZBS-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.52
Rot. Bonds6

About 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 3716029) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID3716029
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-11-2-5-13(10-15(11)19(21)22)16(20)18-9-8-12-3-6-14(7-4-12)25(17,23)24/h2-7,10H,8-9H2,1H3,(H,18,20)(H2,17,23,24)
InChIKeyLYMFMAVNXIVZBS-UHFFFAOYSA-N
XLogP1.52
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 3716029) is 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is LYMFMAVNXIVZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-11-2-5-13(10-15(11)19(21)22)16(20)18-9-8-12-3-6-14(7-4-12)25(17,23)24/h2-7,10H,8-9H2,1H3,(H,18,20)(H2,17,23,24).
What are the key properties of 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 363.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 3716029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).