3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide

C18H21N5O4S2 — CID 56563964

IUPAC3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C18H21N5O4S2/c1-28(24,25)16-12-14(29(19,26)27)5-6-15(16)22-10-7-13(8-11-22)18-21-20-17-4-2-3-9-23(17)18/h2-6,9,12-13H,7-8,10-11H2,1H3,(H2,19,26,27)
InChIKeyNCRZMAQGFDJMJB-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.16
Rot. Bonds4

About 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide

3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide (PubChem CID 56563964) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide
PubChem CID56563964
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C18H21N5O4S2/c1-28(24,25)16-12-14(29(19,26)27)5-6-15(16)22-10-7-13(8-11-22)18-21-20-17-4-2-3-9-23(17)18/h2-6,9,12-13H,7-8,10-11H2,1H3,(H2,19,26,27)
InChIKeyNCRZMAQGFDJMJB-UHFFFAOYSA-N
XLogP1.16
TPSA127.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide (CID 56563964) is 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide is CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is NCRZMAQGFDJMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-28(24,25)16-12-14(29(19,26)27)5-6-15(16)22-10-7-13(8-11-22)18-21-20-17-4-2-3-9-23(17)18/h2-6,9,12-13H,7-8,10-11H2,1H3,(H2,19,26,27).
What are the key properties of 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide?
3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 56563964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).