6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide

C25H19ClN2O6S — CID 52988546

About 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide

6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 52988546) has the molecular formula C25H19ClN2O6S and a molecular weight of 510.96 g/mol. Its IUPAC name is 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 52988546
• Molecular Formula: C25H19ClN2O6S
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.07
• IUPAC Name: 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide
• SMILES: CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)c2ccccc2O1
• InChI: InChI=1S/C25H19ClN2O6S/c1-15-14-28(20-4-2-3-5-23(20)33-15)35(31,32)18-9-7-17(8-10-18)27-25(30)24-13-21(29)19-12-16(26)6-11-22(19)34-24/h2-13,15H,14H2,1H3,(H,27,30)
• InChIKey: DVLDMVFWINRIPK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide (CID 52988546) is 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide is CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)c2ccccc2O1.

What is the InChIKey of 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide?

The InChIKey is DVLDMVFWINRIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O6S/c1-15-14-28(20-4-2-3-5-23(20)33-15)35(31,32)18-9-7-17(8-10-18)27-25(30)24-13-21(29)19-12-16(26)6-11-22(19)34-24/h2-13,15H,14H2,1H3,(H,27,30).

What are the key properties of 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide?

6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 510.96 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 52988546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).