7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium

C14H17ClN3O2S+ — CID 6934369

IUPAC7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
SMILESCS(=O)(=O)N1CCN(c2cc[nH+]c3cc(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/p+1
InChIKeyIYTUJCPWVORWDU-UHFFFAOYSA-O
MW326.83 g/mol
LogP1.39
Rot. Bonds2

About 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium

7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium (PubChem CID 6934369) has the molecular formula C14H17ClN3O2S+ and a molecular weight of 326.83 g/mol. Its IUPAC name is 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium.

Molecular Properties

Compound Name7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
PubChem CID6934369
Molecular FormulaC14H17ClN3O2S+
Molecular Weight326.83 g/mol
Exact Mass326.07
IUPAC Name7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
SMILESCS(=O)(=O)N1CCN(c2cc[nH+]c3cc(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/p+1
InChIKeyIYTUJCPWVORWDU-UHFFFAOYSA-O
XLogP1.39
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-4-(4-phenylpiperazin-1-yl)quinolin-1-ium
CID 7786020
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
(2R,6S)-4-(7-chloroquinolin-1-ium-4-yl)-2,6-dimethylmorpholine
CID 8000509
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
CID 7211832
N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189217
4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 40776448
7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium
CID 9109540
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
CID 166603660

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium?
The IUPAC name of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium (CID 6934369) is 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium.
What is the SMILES notation for 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium?
The canonical SMILES for 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium is CS(=O)(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium?
The InChIKey is IYTUJCPWVORWDU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium?
7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium has a molecular weight of 326.83 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium is sourced from PubChem (CID 6934369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).