N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide

C24H24FN5O3S2 — CID 50752552

About N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide

N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide (PubChem CID 50752552) has the molecular formula C24H24FN5O3S2 and a molecular weight of 513.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
• PubChem CID: 50752552
• Molecular Formula: C24H24FN5O3S2
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
• SMILES: C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cn(C)c2ccccc12
• InChI: InChI=1S/C24H24FN5O3S2/c1-4-13-29-23(15-30(35(3,32)33)18-11-9-17(25)10-12-18)26-27-24(29)34-16-22(31)20-14-28(2)21-8-6-5-7-19(20)21/h4-12,14H,1,13,15-16H2,2-3H3
• InChIKey: YDRBAZKOYJPFHM-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 90.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide (CID 50752552) is N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide is C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1cn(C)c2ccccc12.

What is the InChIKey of N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?

The InChIKey is YDRBAZKOYJPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S2/c1-4-13-29-23(15-30(35(3,32)33)18-11-9-17(25)10-12-18)26-27-24(29)34-16-22(31)20-14-28(2)21-8-6-5-7-19(20)21/h4-12,14H,1,13,15-16H2,2-3H3.

What are the key properties of N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?

N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N-[[5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 50752552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).