4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide

C14H12N4O7S — CID 19174927

IUPAC4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O7S/c1-8-12(17(20)21)6-9(7-13(8)18(22)23)14(19)16-10-2-4-11(5-3-10)26(15,24)25/h2-7H,1H3,(H,16,19)(H2,15,24,25)
InChIKeyCNUMXSBOHLAUJO-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.71
Rot. Bonds5

About 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide

4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide (PubChem CID 19174927) has the molecular formula C14H12N4O7S and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
PubChem CID19174927
Molecular FormulaC14H12N4O7S
Molecular Weight380.34 g/mol
Exact Mass380.04
IUPAC Name4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O7S/c1-8-12(17(20)21)6-9(7-13(8)18(22)23)14(19)16-10-2-4-11(5-3-10)26(15,24)25/h2-7H,1H3,(H,16,19)(H2,15,24,25)
InChIKeyCNUMXSBOHLAUJO-UHFFFAOYSA-N
XLogP1.71
TPSA175.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
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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Related Compounds

4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
3,5-ditert-butyl-N-(4-sulfamoylphenyl)benzamide
CID 2322744
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55792329
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
4-acetamido-N-(4-sulfamoylphenyl)benzamide
CID 766030
3-methylsulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 7565696
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
CID 108745001
4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
CID 171982729

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide (CID 19174927) is 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide?
The InChIKey is CNUMXSBOHLAUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O7S/c1-8-12(17(20)21)6-9(7-13(8)18(22)23)14(19)16-10-2-4-11(5-3-10)26(15,24)25/h2-7H,1H3,(H,16,19)(H2,15,24,25).
What are the key properties of 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide?
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide has a molecular weight of 380.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 19174927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).