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

C14H22ClN3O3S2 — CID 119483874

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C14H21N3O3S2.ClH/c15-9-11-3-7-16(10-11)14(18)13-12(4-8-21-13)22(19,20)17-5-1-2-6-17;/h4,8,11H,1-3,5-7,9-10,15H2;1H
InChIKeyQFBDINSFZMQKES-UHFFFAOYSA-N
MW379.94 g/mol
LogP1.38
Rot. Bonds4

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

[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride (PubChem CID 119483874) has the molecular formula C14H22ClN3O3S2 and a molecular weight of 379.94 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
PubChem CID119483874
Molecular FormulaC14H22ClN3O3S2
Molecular Weight379.94 g/mol
Exact Mass379.08
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C14H21N3O3S2.ClH/c15-9-11-3-7-16(10-11)14(18)13-12(4-8-21-13)22(19,20)17-5-1-2-6-17;/h4,8,11H,1-3,5-7,9-10,15H2;1H
InChIKeyQFBDINSFZMQKES-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
[3-(methylamino)piperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119488448
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119484103
(3-piperidin-1-ylsulfonylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56579291
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119483382
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
[4-(2-methylpropyl)piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033896
N-(4-aminocyclohexyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 119475088
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 37209168
[2-(4-chlorophenyl)morpholin-4-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55948021

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride (CID 119483874) is [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride is Cl.NCC1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
The InChIKey is QFBDINSFZMQKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.ClH/c15-9-11-3-7-16(10-11)14(18)13-12(4-8-21-13)22(19,20)17-5-1-2-6-17;/h4,8,11H,1-3,5-7,9-10,15H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 1.38, 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]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119483874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).