4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide

C22H23N5O3S — CID 59531862

IUPAC4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N3CC4CCC3C4)nc2Cc2ccccc2)cc1
InChIInChI=1S/C22H23N5O3S/c23-31(29,30)19-10-8-17(9-11-19)27-20(13-15-4-2-1-3-5-15)24-21(25-27)22(28)26-14-16-6-7-18(26)12-16/h1-5,8-11,16,18H,6-7,12-14H2,(H2,23,29,30)
InChIKeyWFBCTBLWCSIYFD-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.13
Rot. Bonds5

About 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide

4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59531862) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59531862
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)N3CC4CCC3C4)nc2Cc2ccccc2)cc1
InChIInChI=1S/C22H23N5O3S/c23-31(29,30)19-10-8-17(9-11-19)27-20(13-15-4-2-1-3-5-15)24-21(25-27)22(28)26-14-16-6-7-18(26)12-16/h1-5,8-11,16,18H,6-7,12-14H2,(H2,23,29,30)
InChIKeyWFBCTBLWCSIYFD-UHFFFAOYSA-N
XLogP2.13
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59531862) is 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CC4CCC3C4)nc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is WFBCTBLWCSIYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c23-31(29,30)19-10-8-17(9-11-19)27-20(13-15-4-2-1-3-5-15)24-21(25-27)22(28)26-14-16-6-7-18(26)12-16/h1-5,8-11,16,18H,6-7,12-14H2,(H2,23,29,30).
What are the key properties of 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-benzyl-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).