N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

C23H29N3O3S — CID 24538423

About N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide

N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (PubChem CID 24538423) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
• PubChem CID: 24538423
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
• SMILES: CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)C1
• InChI: InChI=1S/C23H29N3O3S/c1-22(2)12-19-13-23(3,15-22)16-26(19)30(28,29)20-6-4-5-18(11-20)21(27)25-14-17-7-9-24-10-8-17/h4-11,19H,12-16H2,1-3H3,(H,25,27)
• InChIKey: GGFCCGWGLWVVRQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The IUPAC name of N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide (CID 24538423) is N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide.

What is the SMILES notation for N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The canonical SMILES for N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)C1.

What is the InChIKey of N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

The InChIKey is GGFCCGWGLWVVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-22(2)12-19-13-23(3,15-22)16-26(19)30(28,29)20-6-4-5-18(11-20)21(27)25-14-17-7-9-24-10-8-17/h4-11,19H,12-16H2,1-3H3,(H,25,27).

What are the key properties of N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide?

N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide is sourced from PubChem (CID 24538423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).