1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride

C103H113Cl3F6IN20O16S6- — CID 164961738

About 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride

1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride (PubChem CID 164961738) has the molecular formula C103H113Cl3F6IN20O16S6- and a molecular weight of 2426.81 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride
• PubChem CID: 164961738
• Molecular Formula: C103H113Cl3F6IN20O16S6-
• Molecular Weight: 2426.81 g/mol
• Exact Mass: 2423.50
• IUPAC Name: 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CCC(N)CC1.Cl.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCNCC1.[I-]
• InChI: InChI=1S/C26H22F3N5O4S2.C24H27N5O4S.C19H19N5O2S.C14H8ClN3O2S.C10H20N2O2.C7H4ClF3O2S.3CH4.ClH.HI/c1-30-23-17-31-25-22(12-15-34(25)40(37,38)20-7-3-2-4-8-20)24(23)32-19-10-13-33(14-11-19)39(35,36)21-9-5-6-18(16-21)26(27,28)29;1-24(2,3)33-23(30)28-13-10-17(11-14-28)27-21-19-12-15-29(22(19)26-16-20(21)25-4)34(31,32)18-8-6-5-7-9-18;1-20-17-13-22-19-16(18(17)23-14-7-10-21-11-8-14)9-12-24(19)27(25,26)15-5-3-2-4-6-15;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11;;;;;/h2-9,12,15-17,19H,10-11,13-14H2,(H,31,32);5-9,12,15-17H,10-11,13-14H2,1-3H3,(H,26,27);2-6,9,12-14,21H,7-8,10-11H2,(H,22,23);2-9H;8H,4-7,11H2,1-3H3;1-4H;3*1H4;2*1H/p-1
• InChIKey: WJMFFXQWPRALEB-UHFFFAOYSA-M
• XLogP: 19.52
• TPSA: 430.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2426.81
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride?

The IUPAC name of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride (CID 164961738) is 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride.

What is the SMILES notation for 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride?

The canonical SMILES for 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride is C.C.C.CC(C)(C)OC(=O)N1CCC(N)CC1.Cl.O=S(=O)(Cl)c1cccc(C(F)(F)F)c1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCNCC1.[I-].

What is the InChIKey of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride?

The InChIKey is WJMFFXQWPRALEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F3N5O4S2.C24H27N5O4S.C19H19N5O2S.C14H8ClN3O2S.C10H20N2O2.C7H4ClF3O2S.3CH4.ClH.HI/c1-30-23-17-31-25-22(12-15-34(25)40(37,38)20-7-3-2-4-8-20)24(23)32-19-10-13-33(14-11-19)39(35,36)21-9-5-6-18(16-21)26(27,28)29;1-24(2,3)33-23(30)28-13-10-17(11-14-28)27-21-19-12-15-29(22(19)26-16-20(21)25-4)34(31,32)18-8-6-5-7-9-18;1-20-17-13-22-19-16(18(17)23-14-7-10-21-11-8-14)9-12-24(19)27(25,26)15-5-3-2-4-6-15;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-14(12,13)6-3-1-2-5(4-6)7(9,10)11;;;;;/h2-9,12,15-17,19H,10-11,13-14H2,(H,31,32);5-9,12,15-17H,10-11,13-14H2,1-3H3,(H,26,27);2-6,9,12-14,21H,7-8,10-11H2,(H,22,23);2-9H;8H,4-7,11H2,1-3H3;1-4H;3*1H4;2*1H/p-1.

What are the key properties of 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride?

1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride has a molecular weight of 2426.81 g/mol, XLogP of 19.52, 17 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-isocyano-N-piperidin-4-ylpyrrolo[2,3-b]pyridin-4-amine;1-(benzenesulfonyl)-5-isocyano-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;methane;3-(trifluoromethyl)benzenesulfonyl chloride;iodide;hydrochloride is sourced from PubChem (CID 164961738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).