N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride

C14H24ClN3O4S — CID 119981515

IUPACN-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C.Cl
InChIInChI=1S/C14H23N3O4S.ClH/c1-5-14(6-2,9-15)16-22(20,21)13-11(4)10(3)7-8-12(13)17(18)19;/h7-8,16H,5-6,9,15H2,1-4H3;1H
InChIKeyYKEDIUNCWKLMIK-UHFFFAOYSA-N
MW365.88 g/mol
LogP2.43
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119981515) has the molecular formula C14H24ClN3O4S and a molecular weight of 365.88 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
PubChem CID119981515
Molecular FormulaC14H24ClN3O4S
Molecular Weight365.88 g/mol
Exact Mass365.12
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C.Cl
InChIInChI=1S/C14H23N3O4S.ClH/c1-5-14(6-2,9-15)16-22(20,21)13-11(4)10(3)7-8-12(13)17(18)19;/h7-8,16H,5-6,9,15H2,1-4H3;1H
InChIKeyYKEDIUNCWKLMIK-UHFFFAOYSA-N
XLogP2.43
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 52.43
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'}

Analyze N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119985363
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
2,3-dimethyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716435
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119983426
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
CID 166232007
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
3-[(2,3-dimethyl-6-nitrophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071366
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 119981313
N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 63886812

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride (CID 119981515) is N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1c([N+](=O)[O-])ccc(C)c1C.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is YKEDIUNCWKLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S.ClH/c1-5-14(6-2,9-15)16-22(20,21)13-11(4)10(3)7-8-12(13)17(18)19;/h7-8,16H,5-6,9,15H2,1-4H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 365.88 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).