N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide

C12H15N3O5S — CID 65388451

IUPACN-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NC2CCC2)cc1S(N)(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-7-10(15(17)18)5-8(6-11(7)21(13,19)20)12(16)14-9-3-2-4-9/h5-6,9H,2-4H2,1H3,(H,14,16)(H2,13,19,20)
InChIKeyHAZFOOPBCHUZTN-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.83
Rot. Bonds4

About N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide

N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide (PubChem CID 65388451) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
PubChem CID65388451
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NC2CCC2)cc1S(N)(=O)=O
InChIInChI=1S/C12H15N3O5S/c1-7-10(15(17)18)5-8(6-11(7)21(13,19)20)12(16)14-9-3-2-4-9/h5-6,9H,2-4H2,1H3,(H,14,16)(H2,13,19,20)
InChIKeyHAZFOOPBCHUZTN-UHFFFAOYSA-N
XLogP0.83
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.83
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

2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
CID 65398164
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
3-bromo-N-cyclobutyl-4-methoxy-5-sulfamoylbenzamide
CID 65386150
3,4-dichloro-N-cyclopentyl-5-sulfamoylbenzamide
CID 65375967
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250626
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
N-cyclobutyl-5-methyl-4-sulfamoylfuran-2-carboxamide
CID 65389029
4-methyl-3,5-dinitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830350
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide?
The IUPAC name of N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide (CID 65388451) is N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide.
What is the SMILES notation for N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide?
The canonical SMILES for N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide is Cc1c([N+](=O)[O-])cc(C(=O)NC2CCC2)cc1S(N)(=O)=O.
What is the InChIKey of N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide?
The InChIKey is HAZFOOPBCHUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-7-10(15(17)18)5-8(6-11(7)21(13,19)20)12(16)14-9-3-2-4-9/h5-6,9H,2-4H2,1H3,(H,14,16)(H2,13,19,20).
What are the key properties of N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide?
N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide has a molecular weight of 313.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide is sourced from PubChem (CID 65388451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).