N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H25ClN2O6S — CID 133234448

About N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133234448) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133234448
• Molecular Formula: C25H25ClN2O6S
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3ccccc3Cl)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C25H25ClN2O6S/c1-17-7-12-23-21(15-17)28(35(30,31)19-10-8-18(32-2)9-11-19)16-24(34-23)25(29)27-13-14-33-22-6-4-3-5-20(22)26/h3-12,15,24H,13-14,16H2,1-2H3,(H,27,29)
• InChIKey: QLDATRUUOPDFKP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133234448) is N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3ccccc3Cl)Oc3ccc(C)cc32)cc1.

What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QLDATRUUOPDFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-17-7-12-23-21(15-17)28(35(30,31)19-10-8-18(32-2)9-11-19)16-24(34-23)25(29)27-13-14-33-22-6-4-3-5-20(22)26/h3-12,15,24H,13-14,16H2,1-2H3,(H,27,29).

What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 517.00 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133234448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).