[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride

C52H41Cl7F6N8O10S3 — CID 161437909

About [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride

[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride (PubChem CID 161437909) has the molecular formula C52H41Cl7F6N8O10S3 and a molecular weight of 1396.31 g/mol. Its IUPAC name is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride.

Molecular Properties

• Compound Name: [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride
• PubChem CID: 161437909
• Molecular Formula: C52H41Cl7F6N8O10S3
• Molecular Weight: 1396.31 g/mol
• Exact Mass: 1391.98
• IUPAC Name: [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.O=S(Cl)Cl
• InChI: InChI=1S/C26H20Cl3F3N4O4S.C26H21Cl2F3N4O5S.Cl2OS/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)41(38,39)15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-40-10-8-35;1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)41(38,39)15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-40-10-8-34;1-4(2)3/h2-6,11-13,21H,7-10H2,1H3;2-6,11-13,23,36H,7-10H2,1H3
• InChIKey: VYWWXHVWDOJWKI-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 226.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.31
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride?

The IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride (CID 161437909) is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride.

What is the SMILES notation for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride?

The canonical SMILES for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride is Cc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.O=S(Cl)Cl.

What is the InChIKey of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride?

The InChIKey is VYWWXHVWDOJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F3N4O4S.C26H21Cl2F3N4O5S.Cl2OS/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)41(38,39)15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-40-10-8-35;1-14-11-19(26(29,30)31)33-24-16(14)12-18(35(24)41(38,39)15-5-3-2-4-6-15)23(36)20-17(27)13-32-22(21(20)28)25(37)34-7-9-40-10-8-34;1-4(2)3/h2-6,11-13,21H,7-10H2,1H3;2-6,11-13,23,36H,7-10H2,1H3;.

What are the key properties of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride?

[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride has a molecular weight of 1396.31 g/mol, XLogP of 12.00, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride is sourced from PubChem (CID 161437909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).