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

C9H12ClN3O4S — CID 28542730

IUPACN-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4S/c10-7-2-3-9(8(6-7)13(14)15)18(16,17)12-5-1-4-11/h2-3,6,12H,1,4-5,11H2
InChIKeyWIQSCQOCYOINJQ-UHFFFAOYSA-N
MW293.73 g/mol
LogP0.88
Rot. Bonds6

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

N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide (PubChem CID 28542730) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
PubChem CID28542730
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC NameN-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4S/c10-7-2-3-9(8(6-7)13(14)15)18(16,17)12-5-1-4-11/h2-3,6,12H,1,4-5,11H2
InChIKeyWIQSCQOCYOINJQ-UHFFFAOYSA-N
XLogP0.88
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 50.88
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

4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
CID 94008380
N-(3-aminopropyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119962044
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(3-chloropropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43246366
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541780
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide (CID 28542730) is N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide is NCCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide?
The InChIKey is WIQSCQOCYOINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c10-7-2-3-9(8(6-7)13(14)15)18(16,17)12-5-1-4-11/h2-3,6,12H,1,4-5,11H2.
What are the key properties of N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide?
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide has a molecular weight of 293.73 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 28542730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).