[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride

C17H22ClN3O3S — CID 119633506

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCCC3CN)c2)cc1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-13-4-6-16(7-5-13)24(22,23)19-10-8-14(12-19)17(21)20-9-2-3-15(20)11-18;/h4-8,10,12,15H,2-3,9,11,18H2,1H3;1H
InChIKeyAAQJMLNZUBQMPQ-UHFFFAOYSA-N
MW383.90 g/mol
LogP2.02
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride (PubChem CID 119633506) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride
PubChem CID119633506
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCCC3CN)c2)cc1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-13-4-6-16(7-5-13)24(22,23)19-10-8-14(12-19)17(21)20-9-2-3-15(20)11-18;/h4-8,10,12,15H,2-3,9,11,18H2,1H3;1H
InChIKeyAAQJMLNZUBQMPQ-UHFFFAOYSA-N
XLogP2.02
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119651080
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
CID 119631125
(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173841
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119491898
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119631027
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
[2-(aminomethyl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone;hydrochloride
CID 119469450
[2-(aminomethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119469447
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride (CID 119633506) is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCCC3CN)c2)cc1.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride?
The InChIKey is AAQJMLNZUBQMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c1-13-4-6-16(7-5-13)24(22,23)19-10-8-14(12-19)17(21)20-9-2-3-15(20)11-18;/h4-8,10,12,15H,2-3,9,11,18H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119633506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).