1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea

C28H35FN4O4S — CID 152730934

About 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea

1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (PubChem CID 152730934) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
• PubChem CID: 152730934
• Molecular Formula: C28H35FN4O4S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
• SMILES: CCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C28H35FN4O4S/c1-5-33(19-21-10-7-6-8-11-21)14-9-15-38(35,36)32-28(34)31-27-24(20(2)3)17-23(29)18-25(27)22-12-13-30-26(16-22)37-4/h6-8,10-13,16-18,20H,5,9,14-15,19H2,1-4H3,(H2,31,32,34)
• InChIKey: ZXPMHFOQZORYGR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?

The IUPAC name of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea (CID 152730934) is 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea.

What is the SMILES notation for 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?

The canonical SMILES for 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is CCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C)Cc1ccccc1.

What is the InChIKey of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?

The InChIKey is ZXPMHFOQZORYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-5-33(19-21-10-7-6-8-11-21)14-9-15-38(35,36)32-28(34)31-27-24(20(2)3)17-23(29)18-25(27)22-12-13-30-26(16-22)37-4/h6-8,10-13,16-18,20H,5,9,14-15,19H2,1-4H3,(H2,31,32,34).

What are the key properties of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea?

1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea has a molecular weight of 542.68 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 152730934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).