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

C24H19ClN4O5S2 — CID 133162938

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

4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133162938) has the molecular formula C24H19ClN4O5S2 and a molecular weight of 543.03 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133162938
• Molecular Formula: C24H19ClN4O5S2
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.05
• IUPAC Name: 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(-c2nnc(NC(=O)C3CN(S(=O)(=O)c4ccccc4)c4cc(Cl)ccc4O3)s2)cc1
• InChI: InChI=1S/C24H19ClN4O5S2/c1-33-17-10-7-15(8-11-17)23-27-28-24(35-23)26-22(30)21-14-29(19-13-16(25)9-12-20(19)34-21)36(31,32)18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,26,28,30)
• InChIKey: DRUFVRZUAKGRJK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133162938) is 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(-c2nnc(NC(=O)C3CN(S(=O)(=O)c4ccccc4)c4cc(Cl)ccc4O3)s2)cc1.

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

The InChIKey is DRUFVRZUAKGRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5S2/c1-33-17-10-7-15(8-11-17)23-27-28-24(35-23)26-22(30)21-14-29(19-13-16(25)9-12-20(19)34-21)36(31,32)18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,26,28,30).

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

4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 543.03 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133162938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).