2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

C31H23Cl2F2N7O4S2 — CID 166081700

About 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 166081700) has the molecular formula C31H23Cl2F2N7O4S2 and a molecular weight of 730.61 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
• PubChem CID: 166081700
• Molecular Formula: C31H23Cl2F2N7O4S2
• Molecular Weight: 730.61 g/mol
• Exact Mass: 729.06
• IUPAC Name: 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc(N5CCCCS5(=O)=O)c5ccccc54)nc23)c1F)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C31H23Cl2F2N7O4S2/c32-19-7-5-9-25(27(19)33)48(45,46)40-21-11-10-20(34)29(28(21)35)39-31-30-22(36-17-37-31)12-13-26(38-30)41-16-24(18-6-1-2-8-23(18)41)42-14-3-4-15-47(42,43)44/h1-2,5-13,16-17,40H,3-4,14-15H2,(H,36,37,39)
• InChIKey: ONZAABSIMCJVAZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.61
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (CID 166081700) is 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

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

The canonical SMILES for 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc(N5CCCCS5(=O)=O)c5ccccc54)nc23)c1F)c1cccc(Cl)c1Cl.

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

The InChIKey is ONZAABSIMCJVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F2N7O4S2/c32-19-7-5-9-25(27(19)33)48(45,46)40-21-11-10-20(34)29(28(21)35)39-31-30-22(36-17-37-31)12-13-26(38-30)41-16-24(18-6-1-2-8-23(18)41)42-14-3-4-15-47(42,43)44/h1-2,5-13,16-17,40H,3-4,14-15H2,(H,36,37,39).

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

2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 730.61 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[3-[[6-[3-(1,1-dioxothiazinan-2-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166081700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).