N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride

C11H18BrClN2O2S — CID 120583575

IUPACN-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)NCCCCN)c1Br.Cl
InChIInChI=1S/C11H17BrN2O2S.ClH/c1-9-5-4-6-10(11(9)12)17(15,16)14-8-3-2-7-13;/h4-6,14H,2-3,7-8,13H2,1H3;1H
InChIKeyLTONKOZWCOQZQF-UHFFFAOYSA-N
MW357.70 g/mol
LogP2.20
Rot. Bonds6

About N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride (PubChem CID 120583575) has the molecular formula C11H18BrClN2O2S and a molecular weight of 357.70 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
PubChem CID120583575
Molecular FormulaC11H18BrClN2O2S
Molecular Weight357.70 g/mol
Exact Mass356.00
IUPAC NameN-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)NCCCCN)c1Br.Cl
InChIInChI=1S/C11H17BrN2O2S.ClH/c1-9-5-4-6-10(11(9)12)17(15,16)14-8-3-2-7-13;/h4-6,14H,2-3,7-8,13H2,1H3;1H
InChIKeyLTONKOZWCOQZQF-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
2-bromo-N-[2-(ethylamino)ethyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119973473
N-(2-amino-2-methylpropyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119988009
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
N-(3-aminopropyl)-4-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 120706697
2-bromo-3-methyl-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825442
methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
CID 120583645
2,3-dibromo-N-octylbenzenesulfonamide
CID 19782260
2,3-dibromo-N-decylbenzenesulfonamide
CID 19782290
N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide
CID 120706743
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride (CID 120583575) is N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride is Cc1cccc(S(=O)(=O)NCCCCN)c1Br.Cl.
What is the InChIKey of N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride?
The InChIKey is LTONKOZWCOQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S.ClH/c1-9-5-4-6-10(11(9)12)17(15,16)14-8-3-2-7-13;/h4-6,14H,2-3,7-8,13H2,1H3;1H.
What are the key properties of N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride has a molecular weight of 357.70 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).