1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H23N3O6S — CID 66578786

About 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578786) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66578786
• Molecular Formula: C27H23N3O6S
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.13
• IUPAC Name: 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H23N3O6S/c1-17-23(28-26(33)30-37(34,35)22-5-3-2-4-6-22)24(36-29-17)20-9-7-18(8-10-20)19-11-13-21(14-12-19)27(15-16-27)25(31)32/h2-14H,15-16H2,1H3,(H,31,32)(H2,28,30,33)
• InChIKey: KGXDLTFJABAYCM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578786) is 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is KGXDLTFJABAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-17-23(28-26(33)30-37(34,35)22-5-3-2-4-6-22)24(36-29-17)20-9-7-18(8-10-20)19-11-13-21(14-12-19)27(15-16-27)25(31)32/h2-14H,15-16H2,1H3,(H,31,32)(H2,28,30,33).

What are the key properties of 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(benzenesulfonylcarbamoylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).