N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide

C25H15Cl2F2N9O2S — CID 171459619

About N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide

N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 171459619) has the molecular formula C25H15Cl2F2N9O2S and a molecular weight of 614.43 g/mol. Its IUPAC name is N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide
• PubChem CID: 171459619
• Molecular Formula: C25H15Cl2F2N9O2S
• Molecular Weight: 614.43 g/mol
• Exact Mass: 613.04
• IUPAC Name: N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide
• SMILES: Nc1cccc2c1nnn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)c2n1
• InChI: InChI=1S/C25H15Cl2F2N9O2S/c26-12-3-1-6-18(20(12)27)41(39,40)36-15-8-7-13(28)22(21(15)29)34-25-24-16(31-11-32-25)9-10-19(33-24)38-17-5-2-4-14(30)23(17)35-37-38/h1-11,36H,30H2,(H,31,32,34)
• InChIKey: ACDMXSMBXRVZCU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 153.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.43
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide (CID 171459619) is N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide.

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

The canonical SMILES for N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide is Nc1cccc2c1nnn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)c2n1.

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

The InChIKey is ACDMXSMBXRVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F2N9O2S/c26-12-3-1-6-18(20(12)27)41(39,40)36-15-8-7-13(28)22(21(15)29)34-25-24-16(31-11-32-25)9-10-19(33-24)38-17-5-2-4-14(30)23(17)35-37-38/h1-11,36H,30H2,(H,31,32,34).

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

N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 614.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-(4-aminobenzotriazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 171459619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).