N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)

C112H137N15O16S3 — CID 158516313

About N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)

N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide) (PubChem CID 158516313) has the molecular formula C112H137N15O16S3 and a molecular weight of 2045.62 g/mol. Its IUPAC name is N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide).

Molecular Properties

• Compound Name: N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)
• PubChem CID: 158516313
• Molecular Formula: C112H137N15O16S3
• Molecular Weight: 2045.62 g/mol
• Exact Mass: 2043.95
• IUPAC Name: N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)
• SMILES: C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(CN4CCCCC4)cc3n2C23CC4CC(CC(C4)C2)C3)c1.CCOC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(C)c3)Cc3cnc(OCCO)cc32)CC1.Cc1ccc(C(=O)/N=C2\Cc3ccc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.O=S=O.O=S=O
• InChI: InChI=1S/C33H41N5O3S.C27H33N3O2.C26H32N4O2.C26H31N3O5.2O2S/c1-2-11-34-42(40,41)28-8-6-7-27(18-28)31(39)36-32-35-29-10-9-23(22-37-12-4-3-5-13-37)17-30(29)38(32)33-19-24-14-25(20-33)16-26(15-24)21-33;1-17(2)28-26(31)21-11-13-23(14-12-21)30-24-15-19(4)7-10-22(24)16-25(30)29-27(32)20-8-5-18(3)6-9-20;1-16(2)28-25(31)20-9-11-22(12-10-20)30-23-13-18(4)27-15-21(23)14-24(30)29-26(32)19-7-5-17(3)6-8-19;1-3-33-26(32)18-7-9-21(10-8-18)29-22-15-24(34-12-11-30)27-16-20(22)14-23(29)28-25(31)19-6-4-5-17(2)13-19;2*1-3-2/h2,6-10,17-18,24-26,34H,1,3-5,11-16,19-22H2,(H,35,36,39);5-10,15,17,21,23H,11-14,16H2,1-4H3,(H,28,31);5-8,13,15-16,20,22H,9-12,14H2,1-4H3,(H,28,31);4-6,13,15-16,18,21,30H,3,7-12,14H2,1-2H3;;/b;29-25+;29-24+;28-23+
• InChIKey: HLQYXHZEOSRKKL-KBEZKUDASA-N
• XLogP: 17.18
• TPSA: 402.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.62
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)?

The IUPAC name of N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide) (CID 158516313) is N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide).

What is the SMILES notation for N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)?

The canonical SMILES for N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide) is C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(CN4CCCCC4)cc3n2C23CC4CC(CC(C4)C2)C3)c1.CCOC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(C)c3)Cc3cnc(OCCO)cc32)CC1.Cc1ccc(C(=O)/N=C2\Cc3ccc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.O=S=O.O=S=O.

What is the InChIKey of N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)?

The InChIKey is HLQYXHZEOSRKKL-KBEZKUDASA-N. The full InChI is InChI=1S/C33H41N5O3S.C27H33N3O2.C26H32N4O2.C26H31N3O5.2O2S/c1-2-11-34-42(40,41)28-8-6-7-27(18-28)31(39)36-32-35-29-10-9-23(22-37-12-4-3-5-13-37)17-30(29)38(32)33-19-24-14-25(20-33)16-26(15-24)21-33;1-17(2)28-26(31)21-11-13-23(14-12-21)30-24-15-19(4)7-10-22(24)16-25(30)29-27(32)20-8-5-18(3)6-9-20;1-16(2)28-25(31)20-9-11-22(12-10-20)30-23-13-18(4)27-15-21(23)14-24(30)29-26(32)19-7-5-17(3)6-8-19;1-3-33-26(32)18-7-9-21(10-8-18)29-22-15-24(34-12-11-30)27-16-20(22)14-23(29)28-25(31)19-6-4-5-17(2)13-19;2*1-3-2/h2,6-10,17-18,24-26,34H,1,3-5,11-16,19-22H2,(H,35,36,39);5-10,15,17,21,23H,11-14,16H2,1-4H3,(H,28,31);5-8,13,15-16,20,22H,9-12,14H2,1-4H3,(H,28,31);4-6,13,15-16,18,21,30H,3,7-12,14H2,1-2H3;;/b;29-25+;29-24+;28-23+;;.

What are the key properties of N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide)?

N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide) has a molecular weight of 2045.62 g/mol, XLogP of 17.18, 24 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;ethyl 4-[6-(2-hydroxyethoxy)-2-(3-methylbenzoyl)imino-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;bis(sulfur dioxide) is sourced from PubChem (CID 158516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).