3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide

C11H16N4O5S — CID 115548695

IUPAC3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
SMILESCNc1cccc(C(=O)NCCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-13-9-5-2-4-8(10(9)15(17)18)11(16)14-6-3-7-21(12,19)20/h2,4-5,13H,3,6-7H2,1H3,(H,14,16)(H2,12,19,20)
InChIKeyYEHXNVXEPQHVAY-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.04
Rot. Bonds7

About 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide

3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide (PubChem CID 115548695) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
PubChem CID115548695
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
SMILESCNc1cccc(C(=O)NCCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-13-9-5-2-4-8(10(9)15(17)18)11(16)14-6-3-7-21(12,19)20/h2,4-5,13H,3,6-7H2,1H3,(H,14,16)(H2,12,19,20)
InChIKeyYEHXNVXEPQHVAY-UHFFFAOYSA-N
XLogP0.04
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-hydrazinyl-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 113333609
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
2,3-dimethyl-N-(3-sulfamoylpropyl)benzamide
CID 47337096
N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
CID 115549297
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
2-hydroxy-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 103800076
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide (CID 115548695) is 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide is CNc1cccc(C(=O)NCCCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide?
The InChIKey is YEHXNVXEPQHVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-13-9-5-2-4-8(10(9)15(17)18)11(16)14-6-3-7-21(12,19)20/h2,4-5,13H,3,6-7H2,1H3,(H,14,16)(H2,12,19,20).
What are the key properties of 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide?
3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide has a molecular weight of 316.34 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide is sourced from PubChem (CID 115548695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).