[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone

C44H39Br2ClN8O6S4 — CID 161084494

About [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone

[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (PubChem CID 161084494) has the molecular formula C44H39Br2ClN8O6S4 and a molecular weight of 1099.37 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
• PubChem CID: 161084494
• Molecular Formula: C44H39Br2ClN8O6S4
• Molecular Weight: 1099.37 g/mol
• Exact Mass: 1095.99
• IUPAC Name: [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
• SMILES: O=C(c1nc(-c2c[nH]c3ncc(Br)cc23)cs1)N1CCCCC1.O=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1)N1CCCCC1.O=S(=O)(Cl)c1ccccc1
• InChI: InChI=1S/C22H19BrN4O3S2.C16H15BrN4OS.C6H5ClO2S/c23-15-11-17-18(19-14-31-21(25-19)22(28)26-9-5-2-6-10-26)13-27(20(17)24-12-15)32(29,30)16-7-3-1-4-8-16;17-10-6-11-12(8-19-14(11)18-7-10)13-9-23-15(20-13)16(22)21-4-2-1-3-5-21;7-10(8,9)6-4-2-1-3-5-6/h1,3-4,7-8,11-14H,2,5-6,9-10H2;6-9H,1-5H2,(H,18,19);1-5H
• InChIKey: UGICIIJIXKFUKB-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 181.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.37
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (CID 161084494) is [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.

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

The canonical SMILES for [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is O=C(c1nc(-c2c[nH]c3ncc(Br)cc23)cs1)N1CCCCC1.O=C(c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1)N1CCCCC1.O=S(=O)(Cl)c1ccccc1.

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

The InChIKey is UGICIIJIXKFUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3S2.C16H15BrN4OS.C6H5ClO2S/c23-15-11-17-18(19-14-31-21(25-19)22(28)26-9-5-2-6-10-26)13-27(20(17)24-12-15)32(29,30)16-7-3-1-4-8-16;17-10-6-11-12(8-19-14(11)18-7-10)13-9-23-15(20-13)16(22)21-4-2-1-3-5-21;7-10(8,9)6-4-2-1-3-5-6/h1,3-4,7-8,11-14H,2,5-6,9-10H2;6-9H,1-5H2,(H,18,19);1-5H.

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

[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 1099.37 g/mol, XLogP of 10.47, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone;benzenesulfonyl chloride;[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 161084494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).