N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H25F6N3O5S2 — CID 130357835

About N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130357835) has the molecular formula C26H25F6N3O5S2 and a molecular weight of 637.62 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130357835
• Molecular Formula: C26H25F6N3O5S2
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.11
• IUPAC Name: N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1
• InChI: InChI=1S/C26H25F6N3O5S2/c1-41(36,37)19-7-8-22(24(15-19)40-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-42(38,39)13-10-17)5-2-6-23(20)35(18)16-25(27,28)29/h2,5-8,14-15,17,33-34H,9-13,16H2,1H3
• InChIKey: HRGHAKNGWNGKCT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130357835) is N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(OC(F)(F)F)c1.

What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is HRGHAKNGWNGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O5S2/c1-41(36,37)19-7-8-22(24(15-19)40-26(30,31)32)33-11-3-4-18-14-20-21(34-17-9-12-42(38,39)13-10-17)5-2-6-23(20)35(18)16-25(27,28)29/h2,5-8,14-15,17,33-34H,9-13,16H2,1H3.

What are the key properties of N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 637.62 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130357835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).