[2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C24H21F3N2O5S2 — CID 118163679

About [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163679) has the molecular formula C24H21F3N2O5S2 and a molecular weight of 538.57 g/mol. Its IUPAC name is [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 118163679
• Molecular Formula: C24H21F3N2O5S2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.08
• IUPAC Name: [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CSCc1ccccc1)O2
• InChI: InChI=1S/C24H21F3N2O5S2/c25-24(26,27)17-7-4-8-20(11-17)36(32,33)29-13-19(15-35-14-16-5-2-1-3-6-16)34-22-10-9-18(12-21(22)29)28-23(30)31/h1-12,19,28H,13-15H2,(H,30,31)
• InChIKey: PEDZONPDECJMCY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163679) is [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CSCc1ccccc1)O2.

What is the InChIKey of [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is PEDZONPDECJMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S2/c25-24(26,27)17-7-4-8-20(11-17)36(32,33)29-13-19(15-35-14-16-5-2-1-3-6-16)34-22-10-9-18(12-21(22)29)28-23(30)31/h1-12,19,28H,13-15H2,(H,30,31).

What are the key properties of [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 538.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).