N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide

C9H10ClN5O4S — CID 61345066

IUPACN-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide
SMILES[N-]=[N+]=NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClN5O4S/c10-8-6-7(15(16)17)2-3-9(8)20(18,19)13-5-1-4-12-14-11/h2-3,6,13H,1,4-5H2
InChIKeyBUDMSJQHSVURED-UHFFFAOYSA-N
MW319.73 g/mol
LogP2.23
Rot. Bonds7

About N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide

N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide (PubChem CID 61345066) has the molecular formula C9H10ClN5O4S and a molecular weight of 319.73 g/mol. Its IUPAC name is N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide
PubChem CID61345066
Molecular FormulaC9H10ClN5O4S
Molecular Weight319.73 g/mol
Exact Mass319.01
IUPAC NameN-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide
SMILES[N-]=[N+]=NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClN5O4S/c10-8-6-7(15(16)17)2-3-9(8)20(18,19)13-5-1-4-12-14-11/h2-3,6,13H,1,4-5H2
InChIKeyBUDMSJQHSVURED-UHFFFAOYSA-N
XLogP2.23
TPSA138.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
N-(4-azidobutyl)-4-bromo-2-chlorobenzenesulfonamide
CID 106387039
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
CID 171678631
N-(3-azidopropyl)-4-chlorobenzenesulfonamide
CID 61342719
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
CID 115698751
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
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
N-(3-azidopropyl)-2-cyanobenzenesulfonamide
CID 61344901
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide (CID 61345066) is N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide is [N-]=[N+]=NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide?
The InChIKey is BUDMSJQHSVURED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O4S/c10-8-6-7(15(16)17)2-3-9(8)20(18,19)13-5-1-4-12-14-11/h2-3,6,13H,1,4-5H2.
What are the key properties of N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide?
N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide has a molecular weight of 319.73 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 61345066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).