ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate

C12H17ClN2O4S2 — CID 43456171

IUPACethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2sc(Cl)nc2C)C1
InChIInChI=1S/C12H17ClN2O4S2/c1-3-19-10(16)9-5-4-6-15(7-9)21(17,18)11-8(2)14-12(13)20-11/h9H,3-7H2,1-2H3
InChIKeySYOPOMBYWGSYHB-UHFFFAOYSA-N
MW352.87 g/mol
LogP2.07
Rot. Bonds4

About ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate

ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 43456171) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID43456171
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Nameethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2sc(Cl)nc2C)C1
InChIInChI=1S/C12H17ClN2O4S2/c1-3-19-10(16)9-5-4-6-15(7-9)21(17,18)11-8(2)14-12(13)20-11/h9H,3-7H2,1-2H3
InChIKeySYOPOMBYWGSYHB-UHFFFAOYSA-N
XLogP2.07
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate (CID 43456171) is ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2sc(Cl)nc2C)C1.
What is the InChIKey of ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is SYOPOMBYWGSYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-3-19-10(16)9-5-4-6-15(7-9)21(17,18)11-8(2)14-12(13)20-11/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate?
ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 352.87 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 43456171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).