4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C31H19BrCl2N4O4S — CID 118716514

About 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 118716514) has the molecular formula C31H19BrCl2N4O4S and a molecular weight of 694.39 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• PubChem CID: 118716514
• Molecular Formula: C31H19BrCl2N4O4S
• Molecular Weight: 694.39 g/mol
• Exact Mass: 691.97
• IUPAC Name: 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nc32)cc1
• InChI: InChI=1S/C31H19BrCl2N4O4S/c32-21-7-1-18(2-8-21)26-17-37(24-13-15-25(16-14-24)43(35,41)42)29-27(26)31(40)38(30(39)20-5-11-23(34)12-6-20)28(36-29)19-3-9-22(33)10-4-19/h1-17H,(H2,35,41,42)
• InChIKey: KASAXVUFAAEBGF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 117.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.39
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The IUPAC name of 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 118716514) is 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nc32)cc1.

What is the InChIKey of 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The InChIKey is KASAXVUFAAEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrCl2N4O4S/c32-21-7-1-18(2-8-21)26-17-37(24-13-15-25(16-14-24)43(35,41)42)29-27(26)31(40)38(30(39)20-5-11-23(34)12-6-20)28(36-29)19-3-9-22(33)10-4-19/h1-17H,(H2,35,41,42).

What are the key properties of 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 694.39 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 118716514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).