1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H24ClN3O4S — CID 89447915

About 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89447915) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 89447915
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(c2ccc(-c3ccc(-c4oncc4NS(=O)NCCc4ccccc4Cl)cc3)cc2)CC1
• InChI: InChI=1S/C27H24ClN3O4S/c28-23-4-2-1-3-20(23)13-16-30-36(34)31-24-17-29-35-25(24)21-7-5-18(6-8-21)19-9-11-22(12-10-19)27(14-15-27)26(32)33/h1-12,17,30-31H,13-16H2,(H,32,33)
• InChIKey: IVXDSDDMKSDHML-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 89447915) is 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc(-c4oncc4NS(=O)NCCc4ccccc4Cl)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is IVXDSDDMKSDHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c28-23-4-2-1-3-20(23)13-16-30-36(34)31-24-17-29-35-25(24)21-7-5-18(6-8-21)19-9-11-22(12-10-19)27(14-15-27)26(32)33/h1-12,17,30-31H,13-16H2,(H,32,33).

What are the key properties of 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 522.03 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89447915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).