4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H21ClN4O4S — CID 43886853

About 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43886853) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 43886853
• Molecular Formula: C25H21ClN4O4S
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.10
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccc(-n2ccnc2)cc1)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
• InChI: InChI=1S/C25H21ClN4O4S/c26-19-7-11-21(12-8-19)35(32,33)30-16-24(34-23-4-2-1-3-22(23)30)25(31)28-15-18-5-9-20(10-6-18)29-14-13-27-17-29/h1-14,17,24H,15-16H2,(H,28,31)
• InChIKey: VCBVJYILEOLCLY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43886853) is 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccc(-n2ccnc2)cc1)C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is VCBVJYILEOLCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c26-19-7-11-21(12-8-19)35(32,33)30-16-24(34-23-4-2-1-3-22(23)30)25(31)28-15-18-5-9-20(10-6-18)29-14-13-27-17-29/h1-14,17,24H,15-16H2,(H,28,31).

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 508.99 g/mol, XLogP of 3.80, 6 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-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43886853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).