N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide

C22H16ClN5O5S — CID 174257714

About N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide

N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide (PubChem CID 174257714) has the molecular formula C22H16ClN5O5S and a molecular weight of 497.92 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide
• PubChem CID: 174257714
• Molecular Formula: C22H16ClN5O5S
• Molecular Weight: 497.92 g/mol
• Exact Mass: 497.06
• IUPAC Name: N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide
• SMILES: Cc1nc2cc(-c3ccc(NS(=O)(=O)c4nc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)ccc2o1
• InChI: InChI=1S/C22H16ClN5O5S/c1-10-7-17-19(26-21(30)20(29)25-17)27-22(10)34(31,32)28-13-4-5-14(15(23)9-13)12-3-6-18-16(8-12)24-11(2)33-18/h3-9,28H,1-2H3,(H,25,29)(H,26,27,30)
• InChIKey: LYYJOYPIDFWCCE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 150.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.92
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide?

The IUPAC name of N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide (CID 174257714) is N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide.

What is the SMILES notation for N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide?

The canonical SMILES for N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide is Cc1nc2cc(-c3ccc(NS(=O)(=O)c4nc5[nH]c(=O)c(=O)[nH]c5cc4C)cc3Cl)ccc2o1.

What is the InChIKey of N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide?

The InChIKey is LYYJOYPIDFWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O5S/c1-10-7-17-19(26-21(30)20(29)25-17)27-22(10)34(31,32)28-13-4-5-14(15(23)9-13)12-3-6-18-16(8-12)24-11(2)33-18/h3-9,28H,1-2H3,(H,25,29)(H,26,27,30).

What are the key properties of N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide?

N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide has a molecular weight of 497.92 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-6-sulfonamide is sourced from PubChem (CID 174257714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).