(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine

C17H20ClN3O3S — CID 67243683

IUPAC(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine
SMILESO=S(=O)(c1cccc2cncc(Cl)c12)N1CC[C@H](NC2CCOC2)C1
InChIInChI=1S/C17H20ClN3O3S/c18-15-9-19-8-12-2-1-3-16(17(12)15)25(22,23)21-6-4-13(10-21)20-14-5-7-24-11-14/h1-3,8-9,13-14,20H,4-7,10-11H2/t13-,14?/m0/s1
InChIKeyULGOTISTVNRKAL-LSLKUGRBSA-N
MW381.89 g/mol
LogP2.03
Rot. Bonds4

About (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine

(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine (PubChem CID 67243683) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine
PubChem CID67243683
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine
SMILESO=S(=O)(c1cccc2cncc(Cl)c12)N1CC[C@H](NC2CCOC2)C1
InChIInChI=1S/C17H20ClN3O3S/c18-15-9-19-8-12-2-1-3-16(17(12)15)25(22,23)21-6-4-13(10-21)20-14-5-7-24-11-14/h1-3,8-9,13-14,20H,4-7,10-11H2/t13-,14?/m0/s1
InChIKeyULGOTISTVNRKAL-LSLKUGRBSA-N
XLogP2.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine (CID 67243683) is (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine is O=S(=O)(c1cccc2cncc(Cl)c12)N1CC[C@H](NC2CCOC2)C1.
What is the InChIKey of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine?
The InChIKey is ULGOTISTVNRKAL-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c18-15-9-19-8-12-2-1-3-16(17(12)15)25(22,23)21-6-4-13(10-21)20-14-5-7-24-11-14/h1-3,8-9,13-14,20H,4-7,10-11H2/t13-,14?/m0/s1.
What are the key properties of (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine?
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine has a molecular weight of 381.89 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 67243683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).