(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate

C17H18ClNO4S — CID 24603293

IUPAC(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)c3ccccc23)CC1
InChIInChI=1S/C17H18ClNO4S/c1-24(21,22)19-10-8-12(9-11-19)17(20)23-16-7-6-15(18)13-4-2-3-5-14(13)16/h2-7,12H,8-11H2,1H3
InChIKeyQCONXEYEEJRPKR-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.07
Rot. Bonds3

About (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate

(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 24603293) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID24603293
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)c3ccccc23)CC1
InChIInChI=1S/C17H18ClNO4S/c1-24(21,22)19-10-8-12(9-11-19)17(20)23-16-7-6-15(18)13-4-2-3-5-14(13)16/h2-7,12H,8-11H2,1H3
InChIKeyQCONXEYEEJRPKR-UHFFFAOYSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603261
(4-chloronaphthalen-1-yl) (3R)-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 97185950
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 32759546
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
N-(2,6-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 45374342
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
(2-chlorophenyl)-[4-(1-methylsulfonylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916339
phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352
(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
CID 26212982
(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 134042885
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate (CID 24603293) is (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)c3ccccc23)CC1.
What is the InChIKey of (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is QCONXEYEEJRPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-24(21,22)19-10-8-12(9-11-19)17(20)23-16-7-6-15(18)13-4-2-3-5-14(13)16/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate?
(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 367.85 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24603293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).