N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride

C9H13Cl2N3O4S — CID 119962115

IUPACN-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O4S.ClH/c10-8-6-7(13(14)15)2-3-9(8)18(16,17)12-5-1-4-11;/h2-3,6,12H,1,4-5,11H2;1H
InChIKeyMZSLIRXHYCGOTG-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.30
Rot. Bonds6

About N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119962115) has the molecular formula C9H13Cl2N3O4S and a molecular weight of 330.19 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119962115
Molecular FormulaC9H13Cl2N3O4S
Molecular Weight330.19 g/mol
Exact Mass329.00
IUPAC NameN-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O4S.ClH/c10-8-6-7(13(14)15)2-3-9(8)18(16,17)12-5-1-4-11;/h2-3,6,12H,1,4-5,11H2;1H
InChIKeyMZSLIRXHYCGOTG-UHFFFAOYSA-N
XLogP1.30
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.30
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-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide
CID 61345066
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
CID 171678631
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
CID 115698751
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
N-(3-aminopropyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119962044
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
CID 61226075
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531114

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride (CID 119962115) is N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride is Cl.NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is MZSLIRXHYCGOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S.ClH/c10-8-6-7(13(14)15)2-3-9(8)18(16,17)12-5-1-4-11;/h2-3,6,12H,1,4-5,11H2;1H.
What are the key properties of N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 330.19 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119962115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).