benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C53H56Br2ClN7O8S4 — CID 157230192

About benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 157230192) has the molecular formula C53H56Br2ClN7O8S4 and a molecular weight of 1242.60 g/mol. Its IUPAC name is benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 157230192
• Molecular Formula: C53H56Br2ClN7O8S4
• Molecular Weight: 1242.60 g/mol
• Exact Mass: 1239.11
• IUPAC Name: benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(-c3c[nH]c4ccc(Br)cc34)cs2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.O=S(=O)(Cl)c1ccccc1
• InChI: InChI=1S/C26H27BrN4O4S2.C21H24BrN3O2S.C6H5ClO2S/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)24-29-22(16-36-24)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;1-21(2,3)27-20(26)25-8-6-13(7-9-25)19-24-18(12-28-19)16-11-23-17-5-4-14(22)10-15(16)17;7-10(8,9)6-4-2-1-3-5-6/h4-8,13-17H,9-12H2,1-3H3;4-5,10-13,23H,6-9H2,1-3H3;1-5H
• InChIKey: ATZYTCDTZLGZOT-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 186.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.60
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 157230192) is benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3c[nH]c4ccc(Br)cc34)cs2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.O=S(=O)(Cl)c1ccccc1.

What is the InChIKey of benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is ATZYTCDTZLGZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S2.C21H24BrN3O2S.C6H5ClO2S/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)24-29-22(16-36-24)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;1-21(2,3)27-20(26)25-8-6-13(7-9-25)19-24-18(12-28-19)16-11-23-17-5-4-14(22)10-15(16)17;7-10(8,9)6-4-2-1-3-5-6/h4-8,13-17H,9-12H2,1-3H3;4-5,10-13,23H,6-9H2,1-3H3;1-5H.

What are the key properties of benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 1242.60 g/mol, XLogP of 14.06, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl chloride;tert-butyl 4-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(5-bromo-1H-indol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).