4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H32N2O5S — CID 133186448

About 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133186448) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133186448
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1cc(C)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C(C)C
• InChI: InChI=1S/C28H32N2O5S/c1-18(2)22-16-23(19(3)15-26(22)34-5)20(4)29-28(31)27-17-30(24-13-9-10-14-25(24)35-27)36(32,33)21-11-7-6-8-12-21/h6-16,18,20,27H,17H2,1-5H3,(H,29,31)
• InChIKey: SGCNHGWQBXJBFK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133186448) is 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cc(C)c(C(C)NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C(C)C.

What is the InChIKey of 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is SGCNHGWQBXJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-18(2)22-16-23(19(3)15-26(22)34-5)20(4)29-28(31)27-17-30(24-13-9-10-14-25(24)35-27)36(32,33)21-11-7-6-8-12-21/h6-16,18,20,27H,17H2,1-5H3,(H,29,31).

What are the key properties of 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133186448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).