1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine

C99H112F9N11O12S13 — CID 159460951

About 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine

1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine (PubChem CID 159460951) has the molecular formula C99H112F9N11O12S13 and a molecular weight of 2235.90 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine
• PubChem CID: 159460951
• Molecular Formula: C99H112F9N11O12S13
• Molecular Weight: 2235.90 g/mol
• Exact Mass: 2233.47
• IUPAC Name: 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine
• SMILES: Cc1cc2cc(C#N)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc(C=N[S@@](=O)C(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc(C=O)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc([C@H](N)C(F)(F)F)ccc2[nH]1.Cc1cc2cc([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)ccc2[nH]1.Cc1cc2cc([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1.S.S.S.S.S.S
• InChI: InChI=1S/C21H23F3N2O3S2.C20H22N2O3S2.C16H12N2O2S.C16H13NO3S.C15H19F3N2OS.C11H11F3N2.6H2S/c1-14-12-16-13-15(19(21(22,23)24)25-30(27)20(2,3)4)10-11-18(16)26(14)31(28,29)17-8-6-5-7-9-17;1-15-12-17-13-16(14-21-26(23)20(2,3)4)10-11-19(17)22(15)27(24,25)18-8-6-5-7-9-18;1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15;1-12-9-14-10-13(11-18)7-8-16(14)17(12)21(19,20)15-5-3-2-4-6-15;1-9-7-11-8-10(5-6-12(11)19-9)13(15(16,17)18)20-22(21)14(2,3)4;1-6-4-8-5-7(2-3-9(8)16-6)10(15)11(12,13)14;;;;;;/h5-13,19,25H,1-4H3;5-14H,1-4H3;2-10H,1H3;2-11H,1H3;5-8,13,19-20H,1-4H3;2-5,10,16H,15H2,1H3;6*1H2/t19-,30-;26-;;;13-,22-;10-;;;;;;/m00..00....../s1
• InChIKey: LUOXBIDPTMGNHX-MXTNLJNESA-N
• XLogP: 22.81
• TPSA: 342.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.90
LogP ≤ 5	22.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine?

The IUPAC name of 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine (CID 159460951) is 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine.

What is the SMILES notation for 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine?

The canonical SMILES for 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine is Cc1cc2cc(C#N)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc(C=N[S@@](=O)C(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc(C=O)ccc2n1S(=O)(=O)c1ccccc1.Cc1cc2cc([C@H](N)C(F)(F)F)ccc2[nH]1.Cc1cc2cc([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)ccc2[nH]1.Cc1cc2cc([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1.S.S.S.S.S.S.

What is the InChIKey of 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine?

The InChIKey is LUOXBIDPTMGNHX-MXTNLJNESA-N. The full InChI is InChI=1S/C21H23F3N2O3S2.C20H22N2O3S2.C16H12N2O2S.C16H13NO3S.C15H19F3N2OS.C11H11F3N2.6H2S/c1-14-12-16-13-15(19(21(22,23)24)25-30(27)20(2,3)4)10-11-18(16)26(14)31(28,29)17-8-6-5-7-9-17;1-15-12-17-13-16(14-21-26(23)20(2,3)4)10-11-19(17)22(15)27(24,25)18-8-6-5-7-9-18;1-12-9-14-10-13(11-17)7-8-16(14)18(12)21(19,20)15-5-3-2-4-6-15;1-12-9-14-10-13(11-18)7-8-16(14)17(12)21(19,20)15-5-3-2-4-6-15;1-9-7-11-8-10(5-6-12(11)19-9)13(15(16,17)18)20-22(21)14(2,3)4;1-6-4-8-5-7(2-3-9(8)16-6)10(15)11(12,13)14;;;;;;/h5-13,19,25H,1-4H3;5-14H,1-4H3;2-10H,1H3;2-11H,1H3;5-8,13,19-20H,1-4H3;2-5,10,16H,15H2,1H3;6*1H2/t19-,30-;26-;;;13-,22-;10-;;;;;;/m00..00....../s1.

What are the key properties of 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine?

1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine has a molecular weight of 2235.90 g/mol, XLogP of 22.81, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-methylindole-5-carbaldehyde;1-(benzenesulfonyl)-2-methylindole-5-carbonitrile;(S)-N-[[1-(benzenesulfonyl)-2-methylindol-5-yl]methylidene]-2-methylpropane-2-sulfinamide;(S)-N-[(1S)-1-[1-(benzenesulfonyl)-2-methylindol-5-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethyl]propane-2-sulfinamide;sulfane;(1S)-2,2,2-trifluoro-1-(2-methyl-1H-indol-5-yl)ethanamine is sourced from PubChem (CID 159460951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).