4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride

C18H30ClN3O3S — CID 119631027

IUPAC4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-3-11-20(12-4-2)25(23,24)17-9-7-15(8-10-17)18(22)21-13-5-6-16(21)14-19;/h7-10,16H,3-6,11-14,19H2,1-2H3;1H
InChIKeyRPZILJGONKZYIZ-UHFFFAOYSA-N
MW403.98 g/mol
LogP2.48
Rot. Bonds8

About 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride

4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride (PubChem CID 119631027) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
PubChem CID119631027
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Name4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C18H29N3O3S.ClH/c1-3-11-20(12-4-2)25(23,24)17-9-7-15(8-10-17)18(22)21-13-5-6-16(21)14-19;/h7-10,16H,3-6,11-14,19H2,1-2H3;1H
InChIKeyRPZILJGONKZYIZ-UHFFFAOYSA-N
XLogP2.48
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopiperidine-1-carbonyl)-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119377266
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119592837
4-(3-methylpiperidine-1-carbonyl)-N,N-dipropylbenzenesulfonamide
CID 109061524
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
CID 119631656
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
CID 119631125
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
ethyl 1-[4-(dipropylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 44533421
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride (CID 119631027) is 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride?
The InChIKey is RPZILJGONKZYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S.ClH/c1-3-11-20(12-4-2)25(23,24)17-9-7-15(8-10-17)18(22)21-13-5-6-16(21)14-19;/h7-10,16H,3-6,11-14,19H2,1-2H3;1H.
What are the key properties of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride?
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119631027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).