N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H28ClN3O7S — CID 133159968

About N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159968) has the molecular formula C31H28ClN3O7S and a molecular weight of 622.10 g/mol. Its IUPAC name is N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133159968
• Molecular Formula: C31H28ClN3O7S
• Molecular Weight: 622.10 g/mol
• Exact Mass: 621.13
• IUPAC Name: N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC(C(=O)NCc4ccccc4)Oc4ccccc43)cc2)cc1Cl
• InChI: InChI=1S/C31H28ClN3O7S/c1-40-27-16-11-22(17-25(27)32)34-43(38,39)24-14-12-23(13-15-24)41-20-30(36)35-19-29(42-28-10-6-5-9-26(28)35)31(37)33-18-21-7-3-2-4-8-21/h2-17,29,34H,18-20H2,1H3,(H,33,37)
• InChIKey: MLOMHLUHCZPACY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.10
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159968) is N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CC(C(=O)NCc4ccccc4)Oc4ccccc43)cc2)cc1Cl.

What is the InChIKey of N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is MLOMHLUHCZPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O7S/c1-40-27-16-11-22(17-25(27)32)34-43(38,39)24-14-12-23(13-15-24)41-20-30(36)35-19-29(42-28-10-6-5-9-26(28)35)31(37)33-18-21-7-3-2-4-8-21/h2-17,29,34H,18-20H2,1H3,(H,33,37).

What are the key properties of N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 622.10 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).