(E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide

C30H18Cl3F2N3O4S — CID 140807674

About (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide

(E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide (PubChem CID 140807674) has the molecular formula C30H18Cl3F2N3O4S and a molecular weight of 660.91 g/mol. Its IUPAC name is (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide
• PubChem CID: 140807674
• Molecular Formula: C30H18Cl3F2N3O4S
• Molecular Weight: 660.91 g/mol
• Exact Mass: 659.01
• IUPAC Name: (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide
• SMILES: C/C=C/S(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C30H18Cl3F2N3O4S/c1-2-12-43(41,42)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h2-15,37H,1H3/b12-2+
• InChIKey: VLMHXMSPXWWDJQ-SWGQDTFXSA-N
• XLogP: 8.14
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide?

The IUPAC name of (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide (CID 140807674) is (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide?

The canonical SMILES for (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide is C/C=C/S(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide?

The InChIKey is VLMHXMSPXWWDJQ-SWGQDTFXSA-N. The full InChI is InChI=1S/C30H18Cl3F2N3O4S/c1-2-12-43(41,42)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h2-15,37H,1H3/b12-2+.

What are the key properties of (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide?

(E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide has a molecular weight of 660.91 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 140807674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).