[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride

C14H22ClN3O3S2 — CID 119483565

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C14H21N3O3S2.ClH/c15-9-11-5-7-16(10-11)14(18)12-3-1-6-17(12)22(19,20)13-4-2-8-21-13;/h2,4,8,11-12H,1,3,5-7,9-10,15H2;1H
InChIKeyLTUOBAPCWBCWMT-UHFFFAOYSA-N
MW379.94 g/mol
LogP1.13
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride (PubChem CID 119483565) has the molecular formula C14H22ClN3O3S2 and a molecular weight of 379.94 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride
PubChem CID119483565
Molecular FormulaC14H22ClN3O3S2
Molecular Weight379.94 g/mol
Exact Mass379.08
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C14H21N3O3S2.ClH/c15-9-11-5-7-16(10-11)14(18)12-3-1-6-17(12)22(19,20)13-4-2-8-21-13;/h2,4,8,11-12H,1,3,5-7,9-10,15H2;1H
InChIKeyLTUOBAPCWBCWMT-UHFFFAOYSA-N
XLogP1.13
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072
[4-(1-aminoethyl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119517026
(3-methylpiperazin-1-yl)-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119576574
N-(3-aminopropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119405132
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
N-(1-aminohexan-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119665150
N'-hydroxy-1-thiophen-2-ylsulfonylpiperidine-2-carboximidamide
CID 77041831
N-cyclohexyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110285845
(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799718
(2R)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799719
(4-aminopiperidin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119375688

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride (CID 119483565) is [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride is Cl.NCC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccs2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride?
The InChIKey is LTUOBAPCWBCWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.ClH/c15-9-11-5-7-16(10-11)14(18)12-3-1-6-17(12)22(19,20)13-4-2-8-21-13;/h2,4,8,11-12H,1,3,5-7,9-10,15H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119483565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).