ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate

C16H22N2O5S — CID 31469286

IUPACethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(C)(=O)=O)c2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)13-7-5-9-18(11-13)15(19)12-6-4-8-14(10-12)17-24(2,21)22/h4,6,8,10,13,17H,3,5,7,9,11H2,1-2H3/t13-/m0/s1
InChIKeyFNYWXFJJBLSDNM-ZDUSSCGKSA-N
MW354.43 g/mol
LogP1.47
Rot. Bonds5

About ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate (PubChem CID 31469286) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
PubChem CID31469286
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(C)(=O)=O)c2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)13-7-5-9-18(11-13)15(19)12-6-4-8-14(10-12)17-24(2,21)22/h4,6,8,10,13,17H,3,5,7,9,11H2,1-2H3/t13-/m0/s1
InChIKeyFNYWXFJJBLSDNM-ZDUSSCGKSA-N
XLogP1.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
(3S)-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxamide
CID 92729695
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl 1-[3-(diethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46684274
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate (CID 31469286) is ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(C)(=O)=O)c2)C1.
What is the InChIKey of ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate?
The InChIKey is FNYWXFJJBLSDNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-16(20)13-7-5-9-18(11-13)15(19)12-6-4-8-14(10-12)17-24(2,21)22/h4,6,8,10,13,17H,3,5,7,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(methanesulfonamido)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 31469286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).