1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H23F3N2O4S — CID 161169224

About 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 161169224) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 161169224
• Molecular Formula: C26H23F3N2O4S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)Cc2ccccc2)ccc1C1=CCOCC1
• InChI: InChI=1S/C26H23F3N2O4S/c27-26(28,29)20-7-4-8-21(15-20)30-25(32)31-24-16-22(9-10-23(24)19-11-13-35-14-12-19)36(33,34)17-18-5-2-1-3-6-18/h1-11,15-16H,12-14,17H2,(H2,30,31,32)
• InChIKey: UQYNYJKAEVUAOR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 161169224) is 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)Cc2ccccc2)ccc1C1=CCOCC1.

What is the InChIKey of 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is UQYNYJKAEVUAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c27-26(28,29)20-7-4-8-21(15-20)30-25(32)31-24-16-22(9-10-23(24)19-11-13-35-14-12-19)36(33,34)17-18-5-2-1-3-6-18/h1-11,15-16H,12-14,17H2,(H2,30,31,32).

What are the key properties of 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 516.54 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-benzylsulfonyl-2-(3,6-dihydro-2H-pyran-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 161169224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).