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

C13H20ClN3O2S — CID 119981457

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(C#N)c1.Cl
InChIInChI=1S/C13H19N3O2S.ClH/c1-3-13(4-2,10-15)16-19(17,18)12-7-5-6-11(8-12)9-14;/h5-8,16H,3-4,10,15H2,1-2H3;1H
InChIKeyZDKKDWOOBWFCAA-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.78
Rot. Bonds6

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

N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride (PubChem CID 119981457) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
PubChem CID119981457
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(C#N)c1.Cl
InChIInChI=1S/C13H19N3O2S.ClH/c1-3-13(4-2,10-15)16-19(17,18)12-7-5-6-11(8-12)9-14;/h5-8,16H,3-4,10,15H2,1-2H3;1H
InChIKeyZDKKDWOOBWFCAA-UHFFFAOYSA-N
XLogP1.78
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
CID 61122321
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-5-cyanobenzenesulfonamide;hydrochloride
CID 119981136
N-[3-(aminomethyl)pentan-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119981274
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-[3-(aminomethyl)pentan-3-yl]-6-cyanopyridine-3-sulfonamide
CID 115752426
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119981154
N-[3-(aminomethyl)pentan-3-yl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119981453

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride (CID 119981457) is N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1cccc(C#N)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride?
The InChIKey is ZDKKDWOOBWFCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.ClH/c1-3-13(4-2,10-15)16-19(17,18)12-7-5-6-11(8-12)9-14;/h5-8,16H,3-4,10,15H2,1-2H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride has a molecular weight of 317.84 g/mol, XLogP of 1.78, 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-cyanobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).