methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate

C14H18ClNO4S — CID 2988681

IUPACmethyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClNO4S/c1-20-14(17)11-6-8-16(9-7-11)21(18,19)10-12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3
InChIKeyYKJPYLZYKOYUQF-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.05
Rot. Bonds4

About methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate

methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate (PubChem CID 2988681) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate
PubChem CID2988681
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namemethyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClNO4S/c1-20-14(17)11-6-8-16(9-7-11)21(18,19)10-12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3
InChIKeyYKJPYLZYKOYUQF-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate (CID 2988681) is methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate?
The InChIKey is YKJPYLZYKOYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-14(17)11-6-8-16(9-7-11)21(18,19)10-12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate?
methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 2988681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).