4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H18ClF3N2O4S — CID 133162855

About 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133162855) has the molecular formula C23H18ClF3N2O4S and a molecular weight of 510.92 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133162855
• Molecular Formula: C23H18ClF3N2O4S
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.06
• IUPAC Name: 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C23H18ClF3N2O4S/c24-17-9-10-20-19(12-17)29(34(31,32)18-7-2-1-3-8-18)14-21(33-20)22(30)28-13-15-5-4-6-16(11-15)23(25,26)27/h1-12,21H,13-14H2,(H,28,30)
• InChIKey: QYXXGYNTANNPAR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133162855) is 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1.

What is the InChIKey of 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QYXXGYNTANNPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O4S/c24-17-9-10-20-19(12-17)29(34(31,32)18-7-2-1-3-8-18)14-21(33-20)22(30)28-13-15-5-4-6-16(11-15)23(25,26)27/h1-12,21H,13-14H2,(H,28,30).

What are the key properties of 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 510.92 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133162855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).