2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide

C11H14BrN3O5S — CID 65375952

IUPAC2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C11H14BrN3O5S/c1-2-3-4-14-11(16)8-5-7(15(17)18)6-9(10(8)12)21(13,19)20/h5-6H,2-4H2,1H3,(H,14,16)(H2,13,19,20)
InChIKeyJAJZMHLQGKZXNC-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.53
Rot. Bonds6

About 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide

2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide (PubChem CID 65375952) has the molecular formula C11H14BrN3O5S and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide.

Molecular Properties

Compound Name2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
PubChem CID65375952
Molecular FormulaC11H14BrN3O5S
Molecular Weight380.22 g/mol
Exact Mass378.98
IUPAC Name2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C11H14BrN3O5S/c1-2-3-4-14-11(16)8-5-7(15(17)18)6-9(10(8)12)21(13,19)20/h5-6H,2-4H2,1H3,(H,14,16)(H2,13,19,20)
InChIKeyJAJZMHLQGKZXNC-UHFFFAOYSA-N
XLogP1.53
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 65368116
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide?
The IUPAC name of 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide (CID 65375952) is 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide.
What is the SMILES notation for 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide?
The canonical SMILES for 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide is CCCCNC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1Br.
What is the InChIKey of 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide?
The InChIKey is JAJZMHLQGKZXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O5S/c1-2-3-4-14-11(16)8-5-7(15(17)18)6-9(10(8)12)21(13,19)20/h5-6H,2-4H2,1H3,(H,14,16)(H2,13,19,20).
What are the key properties of 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide?
2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide has a molecular weight of 380.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide is sourced from PubChem (CID 65375952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).