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

C23H17ClN4O4S2 — CID 133187484

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

4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133187484) has the molecular formula C23H17ClN4O4S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133187484
• Molecular Formula: C23H17ClN4O4S2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.04
• IUPAC Name: 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(Nc1nnc(-c2ccccc2)s1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C23H17ClN4O4S2/c24-16-11-12-19-18(13-16)28(34(30,31)17-9-5-2-6-10-17)14-20(32-19)21(29)25-23-27-26-22(33-23)15-7-3-1-4-8-15/h1-13,20H,14H2,(H,25,27,29)
• InChIKey: BVZYLLVOPUIMNM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133187484) is 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-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-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1nnc(-c2ccccc2)s1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1.

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

The InChIKey is BVZYLLVOPUIMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S2/c24-16-11-12-19-18(13-16)28(34(30,31)17-9-5-2-6-10-17)14-20(32-19)21(29)25-23-27-26-22(33-23)15-7-3-1-4-8-15/h1-13,20H,14H2,(H,25,27,29).

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

4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 513.00 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133187484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).