[2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H18F3N7O6S — CID 118163555

About [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163555) has the molecular formula C20H18F3N7O6S and a molecular weight of 541.47 g/mol. Its IUPAC name is [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 118163555
• Molecular Formula: C20H18F3N7O6S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.10
• IUPAC Name: [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-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(CC(=O)NCc1nn[nH]n1)O2
• InChI: InChI=1S/C20H18F3N7O6S/c21-20(22,23)11-2-1-3-14(6-11)37(34,35)30-10-13(8-18(31)24-9-17-26-28-29-27-17)36-16-5-4-12(7-15(16)30)25-19(32)33/h1-7,13,25H,8-10H2,(H,24,31)(H,32,33)(H,26,27,28,29)
• InChIKey: LPIGQYMYDIJYKN-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 179.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163555) is [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-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(CC(=O)NCc1nn[nH]n1)O2.

What is the InChIKey of [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is LPIGQYMYDIJYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O6S/c21-20(22,23)11-2-1-3-14(6-11)37(34,35)30-10-13(8-18(31)24-9-17-26-28-29-27-17)36-16-5-4-12(7-15(16)30)25-19(32)33/h1-7,13,25H,8-10H2,(H,24,31)(H,32,33)(H,26,27,28,29).

What are the key properties of [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 541.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-oxo-2-(2H-tetrazol-5-ylmethylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).