(2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H19ClN4O6S2 — CID 99959750

About (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99959750) has the molecular formula C21H19ClN4O6S2 and a molecular weight of 522.99 g/mol. Its IUPAC name is (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 99959750
• Molecular Formula: C21H19ClN4O6S2
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.04
• IUPAC Name: (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C21H19ClN4O6S2/c1-33(28,29)26-13-19(32-18-10-5-14(22)12-17(18)26)21(27)24-15-6-8-16(9-7-15)34(30,31)25-20-4-2-3-11-23-20/h2-12,19H,13H2,1H3,(H,23,25)(H,24,27)/t19-/m1/s1
• InChIKey: ANFFDUKDJPCGED-LJQANCHMSA-N
• XLogP: 2.70
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99959750) is (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)Oc2ccc(Cl)cc21.

What is the InChIKey of (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is ANFFDUKDJPCGED-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClN4O6S2/c1-33(28,29)26-13-19(32-18-10-5-14(22)12-17(18)26)21(27)24-15-6-8-16(9-7-15)34(30,31)25-20-4-2-3-11-23-20/h2-12,19H,13H2,1H3,(H,23,25)(H,24,27)/t19-/m1/s1.

What are the key properties of (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-4-methylsulfonyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99959750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).