4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride

C17H28ClN3O3S — CID 120804882

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
SMILESCC(C)CNS(=O)(=O)c1ccc(C(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-13(2)10-19-24(22,23)15-6-4-14(5-7-15)16(21)20-9-8-17(3,11-18)12-20;/h4-7,13,19H,8-12,18H2,1-3H3;1H
InChIKeyGZXYAGNASCFPLV-UHFFFAOYSA-N
MW389.95 g/mol
LogP1.85
Rot. Bonds6

About 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120804882) has the molecular formula C17H28ClN3O3S and a molecular weight of 389.95 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120804882
Molecular FormulaC17H28ClN3O3S
Molecular Weight389.95 g/mol
Exact Mass389.15
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
SMILESCC(C)CNS(=O)(=O)c1ccc(C(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-13(2)10-19-24(22,23)15-6-4-14(5-7-15)16(21)20-9-8-17(3,11-18)12-20;/h4-7,13,19H,8-12,18H2,1-3H3;1H
InChIKeyGZXYAGNASCFPLV-UHFFFAOYSA-N
XLogP1.85
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
CID 120808644
3-methyl-1-[4-(2-methylpropylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256710
N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120808738
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 120807745
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
4-(3-hydroxy-4-methylpiperidine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
CID 146087240
N-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide;hydrochloride
CID 120809758
4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120810082
4-[2-(aminomethyl)piperidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide
CID 119468208

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride (CID 120804882) is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride is CC(C)CNS(=O)(=O)c1ccc(C(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is GZXYAGNASCFPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.ClH/c1-13(2)10-19-24(22,23)15-6-4-14(5-7-15)16(21)20-9-8-17(3,11-18)12-20;/h4-7,13,19H,8-12,18H2,1-3H3;1H.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride?
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 389.95 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120804882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).