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

C20H18ClN5O6S2 — CID 99644478

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

(2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99644478) has the molecular formula C20H18ClN5O6S2 and a molecular weight of 523.98 g/mol. Its IUPAC name is (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 99644478
• Molecular Formula: C20H18ClN5O6S2
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.04
• IUPAC Name: (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C20H18ClN5O6S2/c1-33(28,29)26-12-18(32-17-8-3-13(21)11-16(17)26)19(27)24-14-4-6-15(7-5-14)34(30,31)25-20-22-9-2-10-23-20/h2-11,18H,12H2,1H3,(H,24,27)(H,22,23,25)/t18-/m0/s1
• InChIKey: XKSZGSZLQVWCQY-SFHVURJKSA-N
• XLogP: 2.10
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99644478) is (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)Oc2ccc(Cl)cc21.

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

The InChIKey is XKSZGSZLQVWCQY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClN5O6S2/c1-33(28,29)26-12-18(32-17-8-3-13(21)11-16(17)26)19(27)24-14-4-6-15(7-5-14)34(30,31)25-20-22-9-2-10-23-20/h2-11,18H,12H2,1H3,(H,24,27)(H,22,23,25)/t18-/m0/s1.

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

(2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99644478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).