tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

C13H19ClN2O4S2 — CID 172572443

IUPACtert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ncc(S(=O)(=O)Cl)s2)C1
InChIInChI=1S/C13H19ClN2O4S2/c1-13(2,3)20-12(17)16-6-4-5-9(8-16)11-15-7-10(21-11)22(14,18)19/h7,9H,4-6,8H2,1-3H3
InChIKeyUGUFDOUIZMKCLV-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 172572443) has the molecular formula C13H19ClN2O4S2 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID172572443
Molecular FormulaC13H19ClN2O4S2
Molecular Weight366.89 g/mol
Exact Mass366.05
IUPAC Nametert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ncc(S(=O)(=O)Cl)s2)C1
InChIInChI=1S/C13H19ClN2O4S2/c1-13(2,3)20-12(17)16-6-4-5-9(8-16)11-15-7-10(21-11)22(14,18)19/h7,9H,4-6,8H2,1-3H3
InChIKeyUGUFDOUIZMKCLV-UHFFFAOYSA-N
XLogP3.19
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 172572443) is tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ncc(S(=O)(=O)Cl)s2)C1.
What is the InChIKey of tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is UGUFDOUIZMKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S2/c1-13(2,3)20-12(17)16-6-4-5-9(8-16)11-15-7-10(21-11)22(14,18)19/h7,9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 366.89 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chlorosulfonyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172572443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).