N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride

C10H15BrClN3O4S — CID 119972778

IUPACN-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H14BrN3O4S.ClH/c1-7(12)4-5-13-19(17,18)10-6-8(11)2-3-9(10)14(15)16;/h2-3,6-7,13H,4-5,12H2,1H3;1H
InChIKeyGCQUQMXCCUMMBA-UHFFFAOYSA-N
MW388.67 g/mol
LogP1.79
Rot. Bonds6

About N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride

N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119972778) has the molecular formula C10H15BrClN3O4S and a molecular weight of 388.67 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID119972778
Molecular FormulaC10H15BrClN3O4S
Molecular Weight388.67 g/mol
Exact Mass386.97
IUPAC NameN-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC(N)CCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H14BrN3O4S.ClH/c1-7(12)4-5-13-19(17,18)10-6-8(11)2-3-9(10)14(15)16;/h2-3,6-7,13H,4-5,12H2,1H3;1H
InChIKeyGCQUQMXCCUMMBA-UHFFFAOYSA-N
XLogP1.79
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminobutyl)-4-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972675
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119972738
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
5-bromo-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62196825

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride (CID 119972778) is N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride is CC(N)CCNS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is GCQUQMXCCUMMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4S.ClH/c1-7(12)4-5-13-19(17,18)10-6-8(11)2-3-9(10)14(15)16;/h2-3,6-7,13H,4-5,12H2,1H3;1H.
What are the key properties of N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 388.67 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119972778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).