(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

C22H21ClN2O4S — CID 43026030

IUPAC(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21ClN2O4S/c23-21-17(14-16-8-4-5-11-19(16)24-21)15-29-22(26)20-12-6-7-13-25(20)30(27,28)18-9-2-1-3-10-18/h1-5,8-11,14,20H,6-7,12-13,15H2
InChIKeyIQIHCWRJXXYCEI-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.17
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 43026030) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID43026030
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21ClN2O4S/c23-21-17(14-16-8-4-5-11-19(16)24-21)15-29-22(26)20-12-6-7-13-25(20)30(27,28)18-9-2-1-3-10-18/h1-5,8-11,14,20H,6-7,12-13,15H2
InChIKeyIQIHCWRJXXYCEI-UHFFFAOYSA-N
XLogP4.17
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.17
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 (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485175
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701547
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983453
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42989680
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 43026030) is (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is O=C(OCc1cc2ccccc2nc1Cl)C1CCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is IQIHCWRJXXYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c23-21-17(14-16-8-4-5-11-19(16)24-21)15-29-22(26)20-12-6-7-13-25(20)30(27,28)18-9-2-1-3-10-18/h1-5,8-11,14,20H,6-7,12-13,15H2.
What are the key properties of (2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 4.17, 5 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-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 43026030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).