(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate

C17H19ClN2O4S — CID 16606995

IUPAC(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCc2cc3ccccc3nc2Cl)CC1
InChIInChI=1S/C17H19ClN2O4S/c1-25(22,23)20-8-6-12(7-9-20)17(21)24-11-14-10-13-4-2-3-5-15(13)19-16(14)18/h2-5,10,12H,6-9,11H2,1H3
InChIKeyROHKMSQTPZIMDU-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.60
Rot. Bonds4

About (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate

(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16606995) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16606995
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCc2cc3ccccc3nc2Cl)CC1
InChIInChI=1S/C17H19ClN2O4S/c1-25(22,23)20-8-6-12(7-9-20)17(21)24-11-14-10-13-4-2-3-5-15(13)19-16(14)18/h2-5,10,12H,6-9,11H2,1H3
InChIKeyROHKMSQTPZIMDU-UHFFFAOYSA-N
XLogP2.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701547
(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43026030
(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485175
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate
CID 16558833
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
CID 25386928
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16605331
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
(3-methylquinoxalin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 25497624
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9457780

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate (CID 16606995) is (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OCc2cc3ccccc3nc2Cl)CC1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is ROHKMSQTPZIMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-25(22,23)20-8-6-12(7-9-20)17(21)24-11-14-10-13-4-2-3-5-15(13)19-16(14)18/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate?
(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16606995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).