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

C11H14ClN3O5S — CID 65374407

IUPACN-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H14ClN3O5S/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)
InChIKeyVXEPJUCNJYHPHS-UHFFFAOYSA-N
MW335.77 g/mol
LogP1.43
Rot. Bonds6

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

N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide (PubChem CID 65374407) has the molecular formula C11H14ClN3O5S and a molecular weight of 335.77 g/mol. Its IUPAC name is N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide.

Molecular Properties

Compound NameN-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
PubChem CID65374407
Molecular FormulaC11H14ClN3O5S
Molecular Weight335.77 g/mol
Exact Mass335.03
IUPAC NameN-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C11H14ClN3O5S/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)
InChIKeyVXEPJUCNJYHPHS-UHFFFAOYSA-N
XLogP1.43
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 51.43
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

2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
CID 65375952
2-chloro-5-nitro-N-propan-2-yl-3-sulfamoylbenzamide
CID 65373812
2-chloro-N-methyl-5-nitro-N-propyl-3-sulfamoylbenzamide
CID 65386412
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
CID 65367692
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide?
The IUPAC name of N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide (CID 65374407) is N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide.
What is the SMILES notation for N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide?
The canonical SMILES for N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide is CCCCNC(=O)c1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1Cl.
What is the InChIKey of N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide?
The InChIKey is VXEPJUCNJYHPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O5S/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 N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide?
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide has a molecular weight of 335.77 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide is sourced from PubChem (CID 65374407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).