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

C₅₀H₅₁Br₂ClN₈O₈S₄ — CID 158744806

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

Benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158744806) has the molecular formula C₅₀H₅₁Br₂ClN₈O₈S₄ and a molecular weight of 1215.53 g/mol. Its IUPAC name is benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158744806
• Molecular Formula: C₅₀H₅₁Br₂ClN₈O₈S₄
• Molecular Weight: 1215.53 g/mol
• Exact Mass: 1212.08
• IUPAC Name: benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1
• InChI: InChI=1S/C25H25BrN4O4S2.C19H21BrN4O2S.C6H5ClO2S/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17;1-19(2,3)26-18(25)24-6-4-5-15(24)17-23-14(10-27-17)13-9-22-16-12(13)7-11(20)8-21-16;7-10(8,9)6-4-2-1-3-5-6/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3;7-10,15H,4-6H2,1-3H3,(H,21,22);1-5H
• InChIKey: IMTFGDRBSHGGNC-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 199.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.53
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of Benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 158744806) is benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for Benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.CC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.O=S(=O)(Cl)c1ccccc1.

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

The InChIKey is IMTFGDRBSHGGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S2.C19H21BrN4O2S.C6H5ClO2S/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17;1-19(2,3)26-18(25)24-6-4-5-15(24)17-23-14(10-27-17)13-9-22-16-12(13)7-11(20)8-21-16;7-10(8,9)6-4-2-1-3-5-6/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3;7-10,15H,4-6H2,1-3H3,(H,21,22);1-5H.

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

Benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1215.53 g/mol, XLogP of 13.37, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Benzenesulfonyl chloride;tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158744806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158744806 — identifiers, structure, computed properties (public domain)

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