5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline

C16H21N3O2S — CID 70272422

IUPAC5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
SMILESCc1cncc2cccc(S(=O)(=O)N3C[C@H](C)NC[C@H]3C)c12
InChIInChI=1S/C16H21N3O2S/c1-11-7-17-9-14-5-4-6-15(16(11)14)22(20,21)19-10-12(2)18-8-13(19)3/h4-7,9,12-13,18H,8,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyWNAFWOXBQABQDH-QWHCGFSZSA-N
MW319.43 g/mol
LogP1.91
Rot. Bonds2

About 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline

5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline (PubChem CID 70272422) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline.

Molecular Properties

Compound Name5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
PubChem CID70272422
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline
SMILESCc1cncc2cccc(S(=O)(=O)N3C[C@H](C)NC[C@H]3C)c12
InChIInChI=1S/C16H21N3O2S/c1-11-7-17-9-14-5-4-6-15(16(11)14)22(20,21)19-10-12(2)18-8-13(19)3/h4-7,9,12-13,18H,8,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyWNAFWOXBQABQDH-QWHCGFSZSA-N
XLogP1.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline?
The IUPAC name of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline (CID 70272422) is 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline.
What is the SMILES notation for 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline?
The canonical SMILES for 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline is Cc1cncc2cccc(S(=O)(=O)N3C[C@H](C)NC[C@H]3C)c12.
What is the InChIKey of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline?
The InChIKey is WNAFWOXBQABQDH-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-7-17-9-14-5-4-6-15(16(11)14)22(20,21)19-10-12(2)18-8-13(19)3/h4-7,9,12-13,18H,8,10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline?
5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline has a molecular weight of 319.43 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]sulfonyl-4-methylisoquinoline is sourced from PubChem (CID 70272422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).