N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride

C12H21ClN2O3S — CID 120706699

IUPACN-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)NCCCN.Cl
InChIInChI=1S/C12H20N2O3S.ClH/c1-9-7-10(2)12(11(8-9)17-3)18(15,16)14-6-4-5-13;/h7-8,14H,4-6,13H2,1-3H3;1H
InChIKeyCKFLOUGFEFMJQO-UHFFFAOYSA-N
MW308.83 g/mol
LogP1.36
Rot. Bonds6

About N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 120706699) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
PubChem CID120706699
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC NameN-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
SMILESCOc1cc(C)cc(C)c1S(=O)(=O)NCCCN.Cl
InChIInChI=1S/C12H20N2O3S.ClH/c1-9-7-10(2)12(11(8-9)17-3)18(15,16)14-6-4-5-13;/h7-8,14H,4-6,13H2,1-3H3;1H
InChIKeyCKFLOUGFEFMJQO-UHFFFAOYSA-N
XLogP1.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,6-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 110759544
N-(2-amino-2-methylpropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide
CID 120711475
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
CID 120710294
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
N-(3-aminopropyl)-3-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 86780635
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride (CID 120706699) is N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride is COc1cc(C)cc(C)c1S(=O)(=O)NCCCN.Cl.
What is the InChIKey of N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is CKFLOUGFEFMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S.ClH/c1-9-7-10(2)12(11(8-9)17-3)18(15,16)14-6-4-5-13;/h7-8,14H,4-6,13H2,1-3H3;1H.
What are the key properties of N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 308.83 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120706699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).