N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

C30H29F3N6O5S2 — CID 43948212

About N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide

N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 43948212) has the molecular formula C30H29F3N6O5S2 and a molecular weight of 674.73 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 43948212
• Molecular Formula: C30H29F3N6O5S2
• Molecular Weight: 674.73 g/mol
• Exact Mass: 674.16
• IUPAC Name: N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)c1
• InChI: InChI=1S/C30H29F3N6O5S2/c1-20-5-4-6-22(17-20)39-26(36-37-29(39)45-19-27(40)35-25-8-3-2-7-24(25)30(31,32)33)18-34-28(41)21-9-11-23(12-10-21)46(42,43)38-13-15-44-16-14-38/h2-12,17H,13-16,18-19H2,1H3,(H,34,41)(H,35,40)
• InChIKey: MAHUWIXSHFDUMA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.73
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide (CID 43948212) is N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide.

What is the SMILES notation for N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?

The canonical SMILES for N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is Cc1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)c1.

What is the InChIKey of N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?

The InChIKey is MAHUWIXSHFDUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O5S2/c1-20-5-4-6-22(17-20)39-26(36-37-29(39)45-19-27(40)35-25-8-3-2-7-24(25)30(31,32)33)18-34-28(41)21-9-11-23(12-10-21)46(42,43)38-13-15-44-16-14-38/h2-12,17H,13-16,18-19H2,1H3,(H,34,41)(H,35,40).

What are the key properties of N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide?

N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 674.73 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43948212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).