N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride

C10H15BrClN3O4S — CID 120583812

IUPACN-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14BrN3O4S.ClH/c11-8-3-4-9(14(15)16)10(7-8)19(17,18)13-6-2-1-5-12;/h3-4,7,13H,1-2,5-6,12H2;1H
InChIKeyTUYBLRLFQIGNNZ-UHFFFAOYSA-N
MW388.67 g/mol
LogP1.80
Rot. Bonds7

About N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120583812) has the molecular formula C10H15BrClN3O4S and a molecular weight of 388.67 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120583812
Molecular FormulaC10H15BrClN3O4S
Molecular Weight388.67 g/mol
Exact Mass386.97
IUPAC NameN-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NCCCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14BrN3O4S.ClH/c11-8-3-4-9(14(15)16)10(7-8)19(17,18)13-6-2-1-5-12;/h3-4,7,13H,1-2,5-6,12H2;1H
InChIKeyTUYBLRLFQIGNNZ-UHFFFAOYSA-N
XLogP1.80
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 51.80
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

5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
CID 120583734
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
N-(3-aminopropyl)-5-bromo-2-chlorobenzenesulfonamide
CID 119962290
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(3-aminopropyl)-4-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 120706697
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride (CID 120583812) is N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride is Cl.NCCCCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is TUYBLRLFQIGNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4S.ClH/c11-8-3-4-9(14(15)16)10(7-8)19(17,18)13-6-2-1-5-12;/h3-4,7,13H,1-2,5-6,12H2;1H.
What are the key properties of N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 388.67 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).