(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide

C19H20BrN5O3S — CID 30261060

IUPAC(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5O3S/c20-14-7-9-15(10-8-14)29(27,28)25-12-4-1-5-16(25)19(26)21-13-18-23-22-17-6-2-3-11-24(17)18/h2-3,6-11,16H,1,4-5,12-13H2,(H,21,26)/t16-/m1/s1
InChIKeyMKCTZGFPDXABEK-MRXNPFEDSA-N
MW478.37 g/mol
LogP2.35
Rot. Bonds5

About (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide

(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide (PubChem CID 30261060) has the molecular formula C19H20BrN5O3S and a molecular weight of 478.37 g/mol. Its IUPAC name is (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
PubChem CID30261060
Molecular FormulaC19H20BrN5O3S
Molecular Weight478.37 g/mol
Exact Mass477.05
IUPAC Name(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5O3S/c20-14-7-9-15(10-8-14)29(27,28)25-12-4-1-5-16(25)19(26)21-13-18-23-22-17-6-2-3-11-24(17)18/h2-3,6-11,16H,1,4-5,12-13H2,(H,21,26)/t16-/m1/s1
InChIKeyMKCTZGFPDXABEK-MRXNPFEDSA-N
XLogP2.35
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-1-(4-bromophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide (CID 30261060) is (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide is O=C(NCc1nnc2ccccn12)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide?
The InChIKey is MKCTZGFPDXABEK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20BrN5O3S/c20-14-7-9-15(10-8-14)29(27,28)25-12-4-1-5-16(25)19(26)21-13-18-23-22-17-6-2-3-11-24(17)18/h2-3,6-11,16H,1,4-5,12-13H2,(H,21,26)/t16-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide?
(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide has a molecular weight of 478.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 30261060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).