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

C24H24ClN3O7S2 — CID 99644716

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

(2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99644716) has the molecular formula C24H24ClN3O7S2 and a molecular weight of 566.06 g/mol. Its IUPAC name is (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 99644716
• Molecular Formula: C24H24ClN3O7S2
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.07
• IUPAC Name: (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)cc1
• InChI: InChI=1S/C24H24ClN3O7S2/c1-3-34-19-9-5-18(6-10-19)27-37(32,33)20-11-7-17(8-12-20)26-24(29)23-15-28(36(2,30)31)21-14-16(25)4-13-22(21)35-23/h4-14,23,27H,3,15H2,1-2H3,(H,26,29)/t23-/m1/s1
• InChIKey: GUMXLSFJPJMREF-HSZRJFAPSA-N
• XLogP: 3.71
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99644716) is (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(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-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is GUMXLSFJPJMREF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24ClN3O7S2/c1-3-34-19-9-5-18(6-10-19)27-37(32,33)20-11-7-17(8-12-20)26-24(29)23-15-28(36(2,30)31)21-14-16(25)4-13-22(21)35-23/h4-14,23,27H,3,15H2,1-2H3,(H,26,29)/t23-/m1/s1.

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

(2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 566.06 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99644716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).