4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C30H35F3N6O4S — CID 130338018

About 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 130338018) has the molecular formula C30H35F3N6O4S and a molecular weight of 632.71 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 130338018
• Molecular Formula: C30H35F3N6O4S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.24
• IUPAC Name: 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCOCC5)CC4)cccc3n2CC(F)(F)F)cc1
• InChI: InChI=1S/C30H35F3N6O4S/c31-30(32,33)21-39-24(3-2-12-35-22-6-8-25(9-7-22)44(34,41)42)19-26-27(4-1-5-28(26)39)36-23-10-13-37(14-11-23)20-29(40)38-15-17-43-18-16-38/h1,4-9,19,23,35-36H,10-18,20-21H2,(H2,34,41,42)
• InChIKey: ZOOWAQWUDMZHHA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 121.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
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 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 130338018) is 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCOCC5)CC4)cccc3n2CC(F)(F)F)cc1.

What is the InChIKey of 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is ZOOWAQWUDMZHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O4S/c31-30(32,33)21-39-24(3-2-12-35-22-6-8-25(9-7-22)44(34,41)42)19-26-27(4-1-5-28(26)39)36-23-10-13-37(14-11-23)20-29(40)38-15-17-43-18-16-38/h1,4-9,19,23,35-36H,10-18,20-21H2,(H2,34,41,42).

What are the key properties of 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 632.71 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 130338018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).