4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H24N4O6S2 — CID 133187315

About 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133187315) has the molecular formula C26H24N4O6S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133187315
• Molecular Formula: C26H24N4O6S2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(-c2nnc(NC(=O)C3CN(S(=O)(=O)c4ccc(OC)cc4)c4cc(C)ccc4O3)s2)cc1
• InChI: InChI=1S/C26H24N4O6S2/c1-16-4-13-22-21(14-16)30(38(32,33)20-11-9-19(35-3)10-12-20)15-23(36-22)24(31)27-26-29-28-25(37-26)17-5-7-18(34-2)8-6-17/h4-14,23H,15H2,1-3H3,(H,27,29,31)
• InChIKey: WFPGYIIQBQUFIU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133187315) is 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(-c2nnc(NC(=O)C3CN(S(=O)(=O)c4ccc(OC)cc4)c4cc(C)ccc4O3)s2)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WFPGYIIQBQUFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S2/c1-16-4-13-22-21(14-16)30(38(32,33)20-11-9-19(35-3)10-12-20)15-23(36-22)24(31)27-26-29-28-25(37-26)17-5-7-18(34-2)8-6-17/h4-14,23H,15H2,1-3H3,(H,27,29,31).

What are the key properties of 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133187315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).