7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline

C14H16ClN3O2S — CID 2823689

IUPAC7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline
SMILESCS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C14H16ClN3O2S/c1-21(19,20)18-8-6-17(7-9-18)14-4-5-16-13-10-11(15)2-3-12(13)14/h2-5,10H,6-9H2,1H3
InChIKeyIYTUJCPWVORWDU-UHFFFAOYSA-N
MW325.82 g/mol
LogP1.97
Rot. Bonds2

About 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline

7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline (PubChem CID 2823689) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline
PubChem CID2823689
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline
SMILESCS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C14H16ClN3O2S/c1-21(19,20)18-8-6-17(7-9-18)14-4-5-16-13-10-11(15)2-3-12(13)14/h2-5,10H,6-9H2,1H3
InChIKeyIYTUJCPWVORWDU-UHFFFAOYSA-N
XLogP1.97
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline?
The IUPAC name of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline (CID 2823689) is 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline.
What is the SMILES notation for 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline?
The canonical SMILES for 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline is CS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline?
The InChIKey is IYTUJCPWVORWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-21(19,20)18-8-6-17(7-9-18)14-4-5-16-13-10-11(15)2-3-12(13)14/h2-5,10H,6-9H2,1H3.
What are the key properties of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline?
7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline has a molecular weight of 325.82 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinoline is sourced from PubChem (CID 2823689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).