N-butan-2-yl-3-nitro-5-sulfamoylbenzamide

C11H15N3O5S — CID 65373821

IUPACN-butan-2-yl-3-nitro-5-sulfamoylbenzamide
SMILESCCC(C)NC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H15N3O5S/c1-3-7(2)13-11(15)8-4-9(14(16)17)6-10(5-8)20(12,18)19/h4-7H,3H2,1-2H3,(H,13,15)(H2,12,18,19)
InChIKeyIRGHVMBIKWLYQE-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.77
Rot. Bonds5

About N-butan-2-yl-3-nitro-5-sulfamoylbenzamide

N-butan-2-yl-3-nitro-5-sulfamoylbenzamide (PubChem CID 65373821) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-butan-2-yl-3-nitro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-nitro-5-sulfamoylbenzamide
PubChem CID65373821
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-butan-2-yl-3-nitro-5-sulfamoylbenzamide
SMILESCCC(C)NC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H15N3O5S/c1-3-7(2)13-11(15)8-4-9(14(16)17)6-10(5-8)20(12,18)19/h4-7H,3H2,1-2H3,(H,13,15)(H2,12,18,19)
InChIKeyIRGHVMBIKWLYQE-UHFFFAOYSA-N
XLogP0.77
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
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

3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 119185338
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
3-nitro-5-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65374277
N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
CID 65386245
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
N-(2-methylcyclopropyl)-3-nitro-5-sulfamoylbenzamide
CID 65386158
N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-butyl-N-methyl-3-nitro-5-sulfamoylbenzamide
CID 65373486
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-nitro-5-sulfamoylbenzamide?
The IUPAC name of N-butan-2-yl-3-nitro-5-sulfamoylbenzamide (CID 65373821) is N-butan-2-yl-3-nitro-5-sulfamoylbenzamide.
What is the SMILES notation for N-butan-2-yl-3-nitro-5-sulfamoylbenzamide?
The canonical SMILES for N-butan-2-yl-3-nitro-5-sulfamoylbenzamide is CCC(C)NC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1.
What is the InChIKey of N-butan-2-yl-3-nitro-5-sulfamoylbenzamide?
The InChIKey is IRGHVMBIKWLYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-3-7(2)13-11(15)8-4-9(14(16)17)6-10(5-8)20(12,18)19/h4-7H,3H2,1-2H3,(H,13,15)(H2,12,18,19).
What are the key properties of N-butan-2-yl-3-nitro-5-sulfamoylbenzamide?
N-butan-2-yl-3-nitro-5-sulfamoylbenzamide has a molecular weight of 301.32 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-butan-2-yl-3-nitro-5-sulfamoylbenzamide is sourced from PubChem (CID 65373821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).