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

C27H24ClN3O4S — CID 89447915

IUPAC1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(-c4oncc4NS(=O)NCCc4ccccc4Cl)cc3)cc2)CC1
InChIInChI=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)
InChIKeyIVXDSDDMKSDHML-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.60
Rot. Bonds10

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 Name1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID89447915
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name1-[4-[4-[4-[2-(2-chlorophenyl)ethylsulfinamoylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(-c4oncc4NS(=O)NCCc4ccccc4Cl)cc3)cc2)CC1
InChIInChI=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)
InChIKeyIVXDSDDMKSDHML-UHFFFAOYSA-N
XLogP5.60
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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).