(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride

C14H18Cl3N3O2S — CID 67524094

IUPAC(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
SMILESCN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.Cl.Cl
InChIInChI=1S/C14H16ClN3O2S.2ClH/c1-16-11-5-6-18(9-11)21(19,20)13-4-2-3-10-7-17-8-12(15)14(10)13;;/h2-4,7-8,11,16H,5-6,9H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyKQPWSJYHXPDDPG-IDMXKUIJSA-N
MW398.74 g/mol
LogP2.71
Rot. Bonds3

About (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride

(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride (PubChem CID 67524094) has the molecular formula C14H18Cl3N3O2S and a molecular weight of 398.74 g/mol. Its IUPAC name is (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
PubChem CID67524094
Molecular FormulaC14H18Cl3N3O2S
Molecular Weight398.74 g/mol
Exact Mass397.02
IUPAC Name(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
SMILESCN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.Cl.Cl
InChIInChI=1S/C14H16ClN3O2S.2ClH/c1-16-11-5-6-18(9-11)21(19,20)13-4-2-3-10-7-17-8-12(15)14(10)13;;/h2-4,7-8,11,16H,5-6,9H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyKQPWSJYHXPDDPG-IDMXKUIJSA-N
XLogP2.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine
CID 67243683
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
tert-butyl N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 67245481
1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
CID 67244636
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
CID 71030947
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride (CID 67524094) is (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride is CN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)C1.Cl.Cl.
What is the InChIKey of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is KQPWSJYHXPDDPG-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H16ClN3O2S.2ClH/c1-16-11-5-6-18(9-11)21(19,20)13-4-2-3-10-7-17-8-12(15)14(10)13;;/h2-4,7-8,11,16H,5-6,9H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride?
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 398.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 67524094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).