tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate

C15H22ClN3O4S — CID 71630392

IUPACtert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Cl)nn2)CC1
InChIInChI=1S/C15H22ClN3O4S/c1-15(2,3)23-14(20)19-8-6-11(7-9-19)10-24(21,22)13-5-4-12(16)17-18-13/h4-5,11H,6-10H2,1-3H3
InChIKeyLWZVSSYKKZQJQB-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 71630392) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID71630392
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Nametert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Cl)nn2)CC1
InChIInChI=1S/C15H22ClN3O4S/c1-15(2,3)23-14(20)19-8-6-11(7-9-19)10-24(21,22)13-5-4-12(16)17-18-13/h4-5,11H,6-10H2,1-3H3
InChIKeyLWZVSSYKKZQJQB-UHFFFAOYSA-N
XLogP2.55
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(6-chloropyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 97031870
tert-butyl (3R)-3-(6-chloro-5-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 176166370
tert-butyl (3R)-3-(6-chloro-4-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 176166441
(R)-3-(6-Chloro-pyridazin-3-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301726
(S)-3-(6-Chloro-pyridazin-3-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71301807
2-(6-Chloro-pyridazin-3-ylsulfanylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302262
2-(6-Chloro-pyridazin-3-ylsulfanylmethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302263
3-(6-Chloro-pyridazin-3-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302774
3-(6-Chloro-pyridazin-3-ylsulfanyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302775
3-(6-Chloro-pyridazin-3-ylsulfanylmethyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71302776
3-(6-Chloro-pyridazin-3-ylsulfanylmethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 71302777
4-(6-Chloro-pyridazin-3-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 71303146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate (CID 71630392) is tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(Cl)nn2)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is LWZVSSYKKZQJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-15(2,3)23-14(20)19-8-6-11(7-9-19)10-24(21,22)13-5-4-12(16)17-18-13/h4-5,11H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).