(2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H24ClN3O8S2 — CID 99943706

About (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 99943706) has the molecular formula C24H24ClN3O8S2 and a molecular weight of 582.06 g/mol. Its IUPAC name is (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 99943706
• Molecular Formula: C24H24ClN3O8S2
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.07
• IUPAC Name: (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1
• InChI: InChI=1S/C24H24ClN3O8S2/c1-34-17-7-11-21(35-2)19(13-17)27-38(32,33)18-8-5-16(6-9-18)26-24(29)23-14-28(37(3,30)31)20-12-15(25)4-10-22(20)36-23/h4-13,23,27H,14H2,1-3H3,(H,26,29)/t23-/m1/s1
• InChIKey: IOCZVGUYUDBXHT-HSZRJFAPSA-N
• XLogP: 3.32
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 99943706) is (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)cc2)c1.

What is the InChIKey of (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IOCZVGUYUDBXHT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24ClN3O8S2/c1-34-17-7-11-21(35-2)19(13-17)27-38(32,33)18-8-5-16(6-9-18)26-24(29)23-14-28(37(3,30)31)20-12-15(25)4-10-22(20)36-23/h4-13,23,27H,14H2,1-3H3,(H,26,29)/t23-/m1/s1.

What are the key properties of (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 582.06 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 99943706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).