4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride

C17H28ClN3O3S — CID 120808644

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-16(2,3)19-24(22,23)14-7-5-13(6-8-14)15(21)20-10-9-17(4,11-18)12-20;/h5-8,19H,9-12,18H2,1-4H3;1H
InChIKeyJBQOPMIIDGTJPY-UHFFFAOYSA-N
MW389.95 g/mol
LogP2.00
Rot. Bonds4

About 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride (PubChem CID 120808644) 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-tert-butylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
PubChem CID120808644
Molecular FormulaC17H28ClN3O3S
Molecular Weight389.95 g/mol
Exact Mass389.15
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-16(2,3)19-24(22,23)14-7-5-13(6-8-14)15(21)20-10-9-17(4,11-18)12-20;/h5-8,19H,9-12,18H2,1-4H3;1H
InChIKeyJBQOPMIIDGTJPY-UHFFFAOYSA-N
XLogP2.00
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120808738
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120810082
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 120807745
N-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 120804908
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride (CID 120808644) is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride is CC1(CN)CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)C1.Cl.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride?
The InChIKey is JBQOPMIIDGTJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.ClH/c1-16(2,3)19-24(22,23)14-7-5-13(6-8-14)15(21)20-10-9-17(4,11-18)12-20;/h5-8,19H,9-12,18H2,1-4H3;1H.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride?
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride has a molecular weight of 389.95 g/mol, XLogP of 2.00, 4 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-tert-butylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120808644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).