N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide

C12H15N3O5S — CID 65386245

IUPACN-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCC2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c13-21(19,20)11-5-9(4-10(6-11)15(17)18)12(16)14-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,16)(H2,13,19,20)
InChIKeyGHERXLWKHRMABT-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.77
Rot. Bonds5

About N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide

N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide (PubChem CID 65386245) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
PubChem CID65386245
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCC2CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c13-21(19,20)11-5-9(4-10(6-11)15(17)18)12(16)14-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,16)(H2,13,19,20)
InChIKeyGHERXLWKHRMABT-UHFFFAOYSA-N
XLogP0.77
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.77
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'}

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Related Compounds

N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072
N-(cyclobutylmethyl)-4-sulfamoylbenzamide
CID 43298916
3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374277
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
N-butan-2-yl-3-nitro-5-sulfamoylbenzamide
CID 65373821
N-(2-methylcyclopropyl)-3-nitro-5-sulfamoylbenzamide
CID 65386158
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
3-bromo-N-[(3-methylcyclopentyl)methyl]-5-sulfamoylbenzamide
CID 107414855

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide?
The IUPAC name of N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide (CID 65386245) is N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide.
What is the SMILES notation for N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide?
The canonical SMILES for N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCC2CCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide?
The InChIKey is GHERXLWKHRMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-21(19,20)11-5-9(4-10(6-11)15(17)18)12(16)14-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,16)(H2,13,19,20).
What are the key properties of N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide?
N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide has a molecular weight of 313.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide is sourced from PubChem (CID 65386245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).