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

C23H22ClN3O6S2 — CID 99941280

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

(2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99941280) has the molecular formula C23H22ClN3O6S2 and a molecular weight of 536.03 g/mol. Its IUPAC name is (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 99941280
• Molecular Formula: C23H22ClN3O6S2
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.06
• IUPAC Name: (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1
• InChI: InChI=1S/C23H22ClN3O6S2/c1-15-3-6-18(7-4-15)26-35(31,32)19-10-8-17(9-11-19)25-23(28)22-14-27(34(2,29)30)20-13-16(24)5-12-21(20)33-22/h3-13,22,26H,14H2,1-2H3,(H,25,28)/t22-/m1/s1
• InChIKey: ZDIBCUGKCJVYJP-JOCHJYFZSA-N
• XLogP: 3.61
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99941280) is (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1.

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

The InChIKey is ZDIBCUGKCJVYJP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClN3O6S2/c1-15-3-6-18(7-4-15)26-35(31,32)19-10-8-17(9-11-19)25-23(28)22-14-27(34(2,29)30)20-13-16(24)5-12-21(20)33-22/h3-13,22,26H,14H2,1-2H3,(H,25,28)/t22-/m1/s1.

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

(2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99941280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).