2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile

C26H25F3N4O4S2 — CID 130338226

About 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile

2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile (PubChem CID 130338226) has the molecular formula C26H25F3N4O4S2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile
• PubChem CID: 130338226
• Molecular Formula: C26H25F3N4O4S2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.13
• IUPAC Name: 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile
• SMILES: CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(C#N)c1
• InChI: InChI=1S/C26H25F3N4O4S2/c1-38(34,35)21-7-8-23(18(14-21)16-30)31-11-3-4-20-15-22-24(32-19-9-12-39(36,37)13-10-19)5-2-6-25(22)33(20)17-26(27,28)29/h2,5-8,14-15,19,31-32H,9-13,17H2,1H3
• InChIKey: OHLCJRXPJLASPZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	3.93
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 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile?

The IUPAC name of 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile (CID 130338226) is 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile.

What is the SMILES notation for 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile?

The canonical SMILES for 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(C#N)c1.

What is the InChIKey of 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile?

The InChIKey is OHLCJRXPJLASPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S2/c1-38(34,35)21-7-8-23(18(14-21)16-30)31-11-3-4-20-15-22-24(32-19-9-12-39(36,37)13-10-19)5-2-6-25(22)33(20)17-26(27,28)29/h2,5-8,14-15,19,31-32H,9-13,17H2,1H3.

What are the key properties of 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile?

2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile has a molecular weight of 578.64 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile is sourced from PubChem (CID 130338226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).