2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C27H17Cl2F2N7O4S2 — CID 166081245

About 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081245) has the molecular formula C27H17Cl2F2N7O4S2 and a molecular weight of 676.51 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081245
• Molecular Formula: C27H17Cl2F2N7O4S2
• Molecular Weight: 676.51 g/mol
• Exact Mass: 675.01
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: CS(=O)(=O)c1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)c2n1
• InChI: InChI=1S/C27H17Cl2F2N7O4S2/c1-43(39,40)20-7-3-5-18-26(20)34-13-38(18)21-11-10-17-25(35-21)27(33-12-32-17)36-24-15(30)8-9-16(23(24)31)37-44(41,42)19-6-2-4-14(28)22(19)29/h2-13,37H,1H3,(H,32,33,36)
• InChIKey: BFOVMKUXNABVHU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 148.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081245) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CS(=O)(=O)c1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)c2n1.

What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is BFOVMKUXNABVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F2N7O4S2/c1-43(39,40)20-7-3-5-18-26(20)34-13-38(18)21-11-10-17-25(35-21)27(33-12-32-17)36-24-15(30)8-9-16(23(24)31)37-44(41,42)19-6-2-4-14(28)22(19)29/h2-13,37H,1H3,(H,32,33,36).

What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 676.51 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-(4-methylsulfonylbenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).