benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

C97H107ClN18O19S4 — CID 158267066

About benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 158267066) has the molecular formula C97H107ClN18O19S4 and a molecular weight of 1992.75 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• PubChem CID: 158267066
• Molecular Formula: C97H107ClN18O19S4
• Molecular Weight: 1992.75 g/mol
• Exact Mass: 1990.65
• IUPAC Name: benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.O=COc1cn(S(=O)(=O)c2ccccc2)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(S(=O)(=O)c2ccccc2)c2ncccc12.O=S(=O)(Cl)c1ccccc1.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C22H26N4O4S.C16H22N4O2.C14H10N2O4S.C14H10N2O3S.C9H18N2O2.C8H6N2O.C7H6N2.C6H5ClO2S.CH4O/c1-22(2,3)30-21(27)25-14-12-24(13-15-25)19-16-26(20-18(19)10-7-11-23-20)31(28,29)17-8-5-4-6-9-17;1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-11-18-14-12(13)5-4-6-17-14;17-10-20-13-9-16(14-12(13)7-4-8-15-14)21(18,19)11-5-2-1-3-6-11;17-10-11-9-16(14-13(11)7-4-8-15-14)20(18,19)12-5-2-1-3-6-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;7-10(8,9)6-4-2-1-3-5-6;1-2/h4-11,16H,12-15H2,1-3H3;4-6,11H,7-10H2,1-3H3,(H,17,18);1-10H;1-10H;10H,4-7H2,1-3H3;1-5H,(H,9,10);1-5H,(H,8,9);1-5H;2H,1H3
• InChIKey: GIORLCUGNOVUBT-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 463.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.75
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 158267066) is benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.O=COc1cn(S(=O)(=O)c2ccccc2)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=Cc1cn(S(=O)(=O)c2ccccc2)c2ncccc12.O=S(=O)(Cl)c1ccccc1.c1cnc2[nH]ccc2c1.

What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The InChIKey is GIORLCUGNOVUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S.C16H22N4O2.C14H10N2O4S.C14H10N2O3S.C9H18N2O2.C8H6N2O.C7H6N2.C6H5ClO2S.CH4O/c1-22(2,3)30-21(27)25-14-12-24(13-15-25)19-16-26(20-18(19)10-7-11-23-20)31(28,29)17-8-5-4-6-9-17;1-16(2,3)22-15(21)20-9-7-19(8-10-20)13-11-18-14-12(13)5-4-6-17-14;17-10-20-13-9-16(14-12(13)7-4-8-15-14)21(18,19)11-5-2-1-3-6-11;17-10-11-9-16(14-13(11)7-4-8-15-14)20(18,19)12-5-2-1-3-6-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;7-10(8,9)6-4-2-1-3-5-6;1-2/h4-11,16H,12-15H2,1-3H3;4-6,11H,7-10H2,1-3H3,(H,17,18);1-10H;1-10H;10H,4-7H2,1-3H3;1-5H,(H,9,10);1-5H,(H,8,9);1-5H;2H,1H3.

What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 1992.75 g/mol, XLogP of 14.83, 13 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde;[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl] formate;tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;methanol;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 158267066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).