4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C46H30Cl2F12N8O4S2 — CID 157324799

About 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157324799) has the molecular formula C46H30Cl2F12N8O4S2 and a molecular weight of 1121.81 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 157324799
• Molecular Formula: C46H30Cl2F12N8O4S2
• Molecular Weight: 1121.81 g/mol
• Exact Mass: 1120.10
• IUPAC Name: 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3cccnc32)cc1.FC(F)(F)c1c[nH]c2nccc(Cl)c12.FC(F)(F)c1c[nH]c2ncccc12
• InChI: InChI=1S/C15H10ClF3N2O2S.C15H11F3N2O2S.C8H4ClF3N2.C8H5F3N2/c1-9-2-4-10(5-3-9)24(22,23)21-8-11(15(17,18)19)13-12(16)6-7-20-14(13)21;1-10-4-6-11(7-5-10)23(21,22)20-9-13(15(16,17)18)12-3-2-8-19-14(12)20;9-5-1-2-13-7-6(5)4(3-14-7)8(10,11)12;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7/h2-8H,1H3;2-9H,1H3;1-3H,(H,13,14);1-4H,(H,12,13)
• InChIKey: BEOYDOJPFFGCPY-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 161.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.81
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 157324799) is 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C(F)(F)F)c3cccnc32)cc1.FC(F)(F)c1c[nH]c2nccc(Cl)c12.FC(F)(F)c1c[nH]c2ncccc12.

What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is BEOYDOJPFFGCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O2S.C15H11F3N2O2S.C8H4ClF3N2.C8H5F3N2/c1-9-2-4-10(5-3-9)24(22,23)21-8-11(15(17,18)19)13-12(16)6-7-20-14(13)21;1-10-4-6-11(7-5-10)23(21,22)20-9-13(15(16,17)18)12-3-2-8-19-14(12)20;9-5-1-2-13-7-6(5)4(3-14-7)8(10,11)12;9-8(10,11)6-4-13-7-5(6)2-1-3-12-7/h2-8H,1H3;2-9H,1H3;1-3H,(H,13,14);1-4H,(H,12,13).

What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?

4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1121.81 g/mol, XLogP of 13.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157324799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).