tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate

C54H44Cl4F6N4O10S2 — CID 159097126

About tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate

tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate (PubChem CID 159097126) has the molecular formula C54H44Cl4F6N4O10S2 and a molecular weight of 1228.90 g/mol. Its IUPAC name is tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
• PubChem CID: 159097126
• Molecular Formula: C54H44Cl4F6N4O10S2
• Molecular Weight: 1228.90 g/mol
• Exact Mass: 1226.12
• IUPAC Name: tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H23Cl2F3N2O5S.C27H21Cl2F3N2O5S/c2*1-14-12-20(27(30,31)32)33-24-17(14)13-19(34(24)40(37,38)15-8-6-5-7-9-15)23(35)21-18(28)11-10-16(22(21)29)25(36)39-26(2,3)4/h5-13,23,35H,1-4H3;5-13H,1-4H3
• InChIKey: KCUQOYCEXGGRRW-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 193.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.90
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate (CID 159097126) is tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate.

What is the SMILES notation for tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The canonical SMILES for tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate is Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ccc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

The InChIKey is KCUQOYCEXGGRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N2O5S.C27H21Cl2F3N2O5S/c2*1-14-12-20(27(30,31)32)33-24-17(14)13-19(34(24)40(37,38)15-8-6-5-7-9-15)23(35)21-18(28)11-10-16(22(21)29)25(36)39-26(2,3)4/h5-13,23,35H,1-4H3;5-13H,1-4H3.

What are the key properties of tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate?

tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate has a molecular weight of 1228.90 g/mol, XLogP of 14.04, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-2,4-dichlorobenzoate;tert-butyl 3-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-2,4-dichlorobenzoate is sourced from PubChem (CID 159097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).