N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C26H29N5O4S2 — CID 46304417

About N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304417) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304417
• Molecular Formula: C26H29N5O4S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: Cc1cc(C)c2c(c1)c(C)cc1nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n12
• InChI: InChI=1S/C26H29N5O4S2/c1-17-14-19(3)25-22(15-17)18(2)16-23-28-29-26(31(23)25)36-13-8-24(32)27-20-4-6-21(7-5-20)37(33,34)30-9-11-35-12-10-30/h4-7,14-16H,8-13H2,1-3H3,(H,27,32)
• InChIKey: STNXSKJGSDFIIV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304417) is N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1cc(C)c2c(c1)c(C)cc1nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n12.

What is the InChIKey of N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The InChIKey is STNXSKJGSDFIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-17-14-19(3)25-22(15-17)18(2)16-23-28-29-26(31(23)25)36-13-8-24(32)27-20-4-6-21(7-5-20)37(33,34)30-9-11-35-12-10-30/h4-7,14-16H,8-13H2,1-3H3,(H,27,32).

What are the key properties of N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 539.68 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-morpholin-4-ylsulfonylphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).