N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride

C11H18ClN3O4S — CID 119972738

IUPACN-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NCCC(C)N)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H17N3O4S.ClH/c1-8-7-10(3-4-11(8)14(15)16)19(17,18)13-6-5-9(2)12;/h3-4,7,9,13H,5-6,12H2,1-2H3;1H
InChIKeyPJDQXGDCTYXJQA-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.34
Rot. Bonds6

About N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride

N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119972738) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119972738
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC NameN-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)NCCC(C)N)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H17N3O4S.ClH/c1-8-7-10(3-4-11(8)14(15)16)19(17,18)13-6-5-9(2)12;/h3-4,7,9,13H,5-6,12H2,1-2H3;1H
InChIKeyPJDQXGDCTYXJQA-UHFFFAOYSA-N
XLogP1.34
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.34
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)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-amino-2-ethylbutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119990091
N-(3-aminobutyl)-4-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972675
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride (CID 119972738) is N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)NCCC(C)N)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is PJDQXGDCTYXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S.ClH/c1-8-7-10(3-4-11(8)14(15)16)19(17,18)13-6-5-9(2)12;/h3-4,7,9,13H,5-6,12H2,1-2H3;1H.
What are the key properties of N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 323.80 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119972738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).