ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C14H18ClNO4S — CID 3145077

IUPACethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3
InChIKeyIDAMJWNWAZHCRG-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.30
Rot. Bonds4

About ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3145077) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3145077
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Nameethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3
InChIKeyIDAMJWNWAZHCRG-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Chlorophenyl)sulfonyl)piperidine-3-carboxylic acid
CID 2769959
Ethyl 1-[(4-chlorobenzyl)sulfonyl]piperidine-3-carboxylate
CID 2975990
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
ethyl (3R)-1-[4-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365356
ethyl (3R)-1-[4-(dipropylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365376
ethyl (3R)-1-[4-[ethyl(propan-2-yl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 162365444
ethyl (3R)-1-[4-(diethylaminosulfonimidoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365464
Ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3188539
ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 166629387
ethyl (3S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174586
Ethyl 1-(phenylsulfonyl)piperidine-3-carboxylate
CID 2904534

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 3145077) is ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IDAMJWNWAZHCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-20-14(17)11-4-3-9-16(10-11)21(18,19)13-7-5-12(15)6-8-13/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3145077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).