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

C32H22Cl2F2N6O4S — CID 166081785

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

2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081785) has the molecular formula C32H22Cl2F2N6O4S and a molecular weight of 695.54 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-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-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081785
• Molecular Formula: C32H22Cl2F2N6O4S
• Molecular Weight: 695.54 g/mol
• Exact Mass: 694.08
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: O=C(c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12)C1CCOC1
• InChI: InChI=1S/C32H22Cl2F2N6O4S/c33-20-5-3-7-25(27(20)34)47(44,45)41-22-9-8-21(35)29(28(22)36)40-32-30-23(37-16-38-32)10-11-26(39-30)42-14-19(18-4-1-2-6-24(18)42)31(43)17-12-13-46-15-17/h1-11,14,16-17,41H,12-13,15H2,(H,37,38,40)
• InChIKey: UAJPLKHOPWTUGZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.54
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-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-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081785) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-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-[3-(oxolane-3-carbonyl)indol-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-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=C(c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12)C1CCOC1.

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

The InChIKey is UAJPLKHOPWTUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2F2N6O4S/c33-20-5-3-7-25(27(20)34)47(44,45)41-22-9-8-21(35)29(28(22)36)40-32-30-23(37-16-38-32)10-11-26(39-30)42-14-19(18-4-1-2-6-24(18)42)31(43)17-12-13-46-15-17/h1-11,14,16-17,41H,12-13,15H2,(H,37,38,40).

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

2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 695.54 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(oxolane-3-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).