1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea

C19H19FN4O4S — CID 166532739

About 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea

1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea (PubChem CID 166532739) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea
• PubChem CID: 166532739
• Molecular Formula: C19H19FN4O4S
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.11
• IUPAC Name: 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea
• SMILES: Cc1c([C@@H](NC(=O)Nc2ccc(S(N)(=O)=O)nc2)C2CC2)oc2ccc(F)cc12
• InChI: InChI=1S/C19H19FN4O4S/c1-10-14-8-12(20)4-6-15(14)28-18(10)17(11-2-3-11)24-19(25)23-13-5-7-16(22-9-13)29(21,26)27/h4-9,11,17H,2-3H2,1H3,(H2,21,26,27)(H2,23,24,25)/t17-/m0/s1
• InChIKey: DJWHJVCRYONRBD-KRWDZBQOSA-N
• XLogP: 3.20
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea?

The IUPAC name of 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea (CID 166532739) is 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea.

What is the SMILES notation for 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea?

The canonical SMILES for 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea is Cc1c([C@@H](NC(=O)Nc2ccc(S(N)(=O)=O)nc2)C2CC2)oc2ccc(F)cc12.

What is the InChIKey of 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea?

The InChIKey is DJWHJVCRYONRBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-10-14-8-12(20)4-6-15(14)28-18(10)17(11-2-3-11)24-19(25)23-13-5-7-16(22-9-13)29(21,26)27/h4-9,11,17H,2-3H2,1H3,(H2,21,26,27)(H2,23,24,25)/t17-/m0/s1.

What are the key properties of 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea?

1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea has a molecular weight of 418.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-cyclopropyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(6-sulfamoyl-3-pyridinyl)urea is sourced from PubChem (CID 166532739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).