ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate

C15H18ClNO5S — CID 110823502

IUPACethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C15H18ClNO5S/c1-2-22-15(19)12-6-4-8-17(10-12)14(18)11-5-3-7-13(9-11)23(16,20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3
InChIKeySPOACFFTSYYVEV-UHFFFAOYSA-N
MW359.83 g/mol
LogP2.03
Rot. Bonds4

About ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate

ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate (PubChem CID 110823502) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
PubChem CID110823502
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Nameethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C15H18ClNO5S/c1-2-22-15(19)12-6-4-8-17(10-12)14(18)11-5-3-7-13(9-11)23(16,20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3
InChIKeySPOACFFTSYYVEV-UHFFFAOYSA-N
XLogP2.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-(diethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46684274
ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 31469286
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
ethyl (3S)-1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 93472681
ethyl 1-[3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 24981827
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate (CID 110823502) is ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate?
The InChIKey is SPOACFFTSYYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c1-2-22-15(19)12-6-4-8-17(10-12)14(18)11-5-3-7-13(9-11)23(16,20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3.
What are the key properties of ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate?
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate has a molecular weight of 359.83 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 110823502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).