ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate

C11H17BrN4O4S — CID 106467205

IUPACethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C11H17BrN4O4S/c1-3-20-11(17)8-5-4-6-16(7-8)21(18,19)10-9(12)13-14-15(10)2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyARYLSKCQYREAPP-QMMMGPOBSA-N
MW381.25 g/mol
LogP0.54
Rot. Bonds4

About ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 106467205) has the molecular formula C11H17BrN4O4S and a molecular weight of 381.25 g/mol. Its IUPAC name is ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
PubChem CID106467205
Molecular FormulaC11H17BrN4O4S
Molecular Weight381.25 g/mol
Exact Mass380.02
IUPAC Nameethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C11H17BrN4O4S/c1-3-20-11(17)8-5-4-6-16(7-8)21(18,19)10-9(12)13-14-15(10)2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyARYLSKCQYREAPP-QMMMGPOBSA-N
XLogP0.54
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate
CID 106150775
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate (CID 106467205) is ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(Br)nnn2C)C1.
What is the InChIKey of ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ARYLSKCQYREAPP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17BrN4O4S/c1-3-20-11(17)8-5-4-6-16(7-8)21(18,19)10-9(12)13-14-15(10)2/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 381.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 106467205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).