N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride

C13H19BrClN3O2S — CID 119981136

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc(Br)cc(C#N)c1.Cl
InChIInChI=1S/C13H18BrN3O2S.ClH/c1-3-13(4-2,9-16)17-20(18,19)12-6-10(8-15)5-11(14)7-12;/h5-7,17H,3-4,9,16H2,1-2H3;1H
InChIKeyMHYKTZVXDKCXOL-UHFFFAOYSA-N
MW396.74 g/mol
LogP2.54
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride (PubChem CID 119981136) has the molecular formula C13H19BrClN3O2S and a molecular weight of 396.74 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride
PubChem CID119981136
Molecular FormulaC13H19BrClN3O2S
Molecular Weight396.74 g/mol
Exact Mass395.01
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cc(Br)cc(C#N)c1.Cl
InChIInChI=1S/C13H18BrN3O2S.ClH/c1-3-13(4-2,9-16)17-20(18,19)12-6-10(8-15)5-11(14)7-12;/h5-7,17H,3-4,9,16H2,1-2H3;1H
InChIKeyMHYKTZVXDKCXOL-UHFFFAOYSA-N
XLogP2.54
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3-bromo-5-cyanobenzenesulfonamide;hydrochloride
CID 119975364
N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
CID 119981457
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119981261
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
N-[3-(aminomethyl)pentan-3-yl]-6-cyanopyridine-3-sulfonamide
CID 115752426
N-[3-(aminomethyl)pentan-3-yl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119981453
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-[3-(aminomethyl)pentan-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119981274
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 119981313
N-[3-(aminomethyl)pentan-3-yl]-5-bromo-2-methylthiophene-3-sulfonamide;hydrochloride
CID 119981138

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride (CID 119981136) is N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1cc(Br)cc(C#N)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride?
The InChIKey is MHYKTZVXDKCXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S.ClH/c1-3-13(4-2,9-16)17-20(18,19)12-6-10(8-15)5-11(14)7-12;/h5-7,17H,3-4,9,16H2,1-2H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride has a molecular weight of 396.74 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).