potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride

C115H141Cl2KN18O20S7 — CID 165087692

About potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride

potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride (PubChem CID 165087692) has the molecular formula C115H141Cl2KN18O20S7 and a molecular weight of 2429.97 g/mol. Its IUPAC name is potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride
• PubChem CID: 165087692
• Molecular Formula: C115H141Cl2KN18O20S7
• Molecular Weight: 2429.97 g/mol
• Exact Mass: 2426.76
• IUPAC Name: potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride
• SMILES: CC(=O)[S-].CC(C)(C)OC(=O)NC1CCC(CO)CC1.CNC1CCC(CO)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)N2CCC(C)(O)C2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CO)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.[K+]
• InChI: InChI=1S/C29H30N4O5S2.C22H24N4O3S.C21H29N5O3S.C14H8ClN3O2S.C12H23NO3.C8H17NO.C7H7ClO2S.C2H4OS.K/c1-21-9-15-25(16-10-21)40(36,37)38-20-22-11-13-23(14-12-22)32(3)28-26-17-18-33(29(26)31-19-27(28)30-2)39(34,35)24-7-5-4-6-8-24;1-23-20-14-24-22-19(21(20)25(2)17-10-8-16(15-27)9-11-17)12-13-26(22)30(28,29)18-6-4-3-5-7-18;1-21(27)9-11-26(14-21)30(28,29)13-15-4-6-16(7-5-15)25(3)19-17-8-10-23-20(17)24-12-18(19)22-2;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10;1-9-8-4-2-7(6-10)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4;/h4-10,15-19,22-23H,11-14,20H2,1,3H3;3-7,12-14,16-17,27H,8-11,15H2,2H3;8,10,12,15-16,27H,4-7,9,11,13-14H2,1,3H3,(H,23,24);2-9H;9-10,14H,4-8H2,1-3H3,(H,13,15);7-10H,2-6H2,1H3;2-5H,1H3;1H3,(H,3,4);/q;;;;;;;;+1/p-1
• InChIKey: WDYDIMTXTBVTIE-UHFFFAOYSA-M
• XLogP: 17.54
• TPSA: 474.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2429.97
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride?

The IUPAC name of potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride (CID 165087692) is potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride.

What is the SMILES notation for potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride?

The canonical SMILES for potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride is CC(=O)[S-].CC(C)(C)OC(=O)NC1CCC(CO)CC1.CNC1CCC(CO)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)N2CCC(C)(O)C2)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1Cl.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(CO)CC1.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N(C)C1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.[K+].

What is the InChIKey of potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride?

The InChIKey is WDYDIMTXTBVTIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N4O5S2.C22H24N4O3S.C21H29N5O3S.C14H8ClN3O2S.C12H23NO3.C8H17NO.C7H7ClO2S.C2H4OS.K/c1-21-9-15-25(16-10-21)40(36,37)38-20-22-11-13-23(14-12-22)32(3)28-26-17-18-33(29(26)31-19-27(28)30-2)39(34,35)24-7-5-4-6-8-24;1-23-20-14-24-22-19(21(20)25(2)17-10-8-16(15-27)9-11-17)12-13-26(22)30(28,29)18-6-4-3-5-7-18;1-21(27)9-11-26(14-21)30(28,29)13-15-4-6-16(7-5-15)25(3)19-17-8-10-23-20(17)24-12-18(19)22-2;1-16-12-9-17-14-11(13(12)15)7-8-18(14)21(19,20)10-5-3-2-4-6-10;1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10;1-9-8-4-2-7(6-10)3-5-8;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4;/h4-10,15-19,22-23H,11-14,20H2,1,3H3;3-7,12-14,16-17,27H,8-11,15H2,2H3;8,10,12,15-16,27H,4-7,9,11,13-14H2,1,3H3,(H,23,24);2-9H;9-10,14H,4-8H2,1-3H3,(H,13,15);7-10H,2-6H2,1H3;2-5H,1H3;1H3,(H,3,4);/q;;;;;;;;+1/p-1.

What are the key properties of potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride?

potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride has a molecular weight of 2429.97 g/mol, XLogP of 17.54, 25 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;1-(benzenesulfonyl)-4-chloro-5-isocyanopyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methanol;[4-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]cyclohexyl]methyl 4-methylbenzenesulfonate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;ethanethioate;1-[[4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]methylsulfonyl]-3-methylpyrrolidin-3-ol;[4-(methylamino)cyclohexyl]methanol;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 165087692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).