tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane

C48H58BClF6N6O10S4 — CID 158095032

About tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane

tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane (PubChem CID 158095032) has the molecular formula C48H58BClF6N6O10S4 and a molecular weight of 1167.54 g/mol. Its IUPAC name is tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane.

Molecular Properties

• Compound Name: tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
• PubChem CID: 158095032
• Molecular Formula: C48H58BClF6N6O10S4
• Molecular Weight: 1167.54 g/mol
• Exact Mass: 1166.28
• IUPAC Name: tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
• SMILES: CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(C3CC3)cc21.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.C[C@H](NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.S.S
• InChI: InChI=1S/C24H26F3N3O4S.C16H20BNO4.C8H8ClF3N2O2S.2H2S/c1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4;1-16(2,3)22-15(19)18-13-8-11(10-4-5-10)6-7-12(13)9-14(18)17(20)21;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;;/h7-15,29H,5-6H2,1-4H3;6-10,20-21H,4-5H2,1-3H3;2-5,14H,1H3;2*1H2/t14-;;5-;;/m0.0../s1
• InChIKey: FOOJDZNBMVMKGQ-HJTJFTQCSA-N
• XLogP: 9.76
• TPSA: 221.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.54
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?

The IUPAC name of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane (CID 158095032) is tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane.

What is the SMILES notation for tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?

The canonical SMILES for tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane is CC(C)(C)OC(=O)n1c(B(O)O)cc2ccc(C3CC3)cc21.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.C[C@H](NS(=O)(=O)c1ccc(Cl)nc1)C(F)(F)F.S.S.

What is the InChIKey of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?

The InChIKey is FOOJDZNBMVMKGQ-HJTJFTQCSA-N. The full InChI is InChI=1S/C24H26F3N3O4S.C16H20BNO4.C8H8ClF3N2O2S.2H2S/c1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4;1-16(2,3)22-15(19)18-13-8-11(10-4-5-10)6-7-12(13)9-14(18)17(20)21;1-5(8(10,11)12)14-17(15,16)6-2-3-7(9)13-4-6;;/h7-15,29H,5-6H2,1-4H3;6-10,20-21H,4-5H2,1-3H3;2-5,14H,1H3;2*1H2/t14-;;5-;;/m0.0../s1.

What are the key properties of tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane?

tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane has a molecular weight of 1167.54 g/mol, XLogP of 9.76, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane is sourced from PubChem (CID 158095032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).