4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H25ClN2O6S — CID 133160910

About 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133160910) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133160910
• Molecular Formula: C25H25ClN2O6S
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.11
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(OC)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1
• InChI: InChI=1S/C25H25ClN2O6S/c1-16(20-14-18(32-2)10-13-22(20)33-3)27-25(29)24-15-28(21-6-4-5-7-23(21)34-24)35(30,31)19-11-8-17(26)9-12-19/h4-14,16,24H,15H2,1-3H3,(H,27,29)
• InChIKey: PBZXIYGEKGWEMC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133160910) is 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(OC)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PBZXIYGEKGWEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-16(20-14-18(32-2)10-13-22(20)33-3)27-25(29)24-15-28(21-6-4-5-7-23(21)34-24)35(30,31)19-11-8-17(26)9-12-19/h4-14,16,24H,15H2,1-3H3,(H,27,29).

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 517.00 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133160910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).