2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide

C24H21FN2O5S2 — CID 174347875

About 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide

2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 174347875) has the molecular formula C24H21FN2O5S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide
• PubChem CID: 174347875
• Molecular Formula: C24H21FN2O5S2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.09
• IUPAC Name: 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide
• SMILES: Cc1oncc1-c1ccc(-c2ccc(F)s2)c(NS(=O)(=O)c2cc(C(O)O)ccc2C2CC2)c1
• InChI: InChI=1S/C24H21FN2O5S2/c1-13-19(12-26-32-13)15-4-7-18(21-8-9-23(25)33-21)20(10-15)27-34(30,31)22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,24,27-29H,2-3H2,1H3
• InChIKey: OUCGWNPGFDOFPB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide?

The IUPAC name of 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide (CID 174347875) is 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide.

What is the SMILES notation for 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide?

The canonical SMILES for 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide is Cc1oncc1-c1ccc(-c2ccc(F)s2)c(NS(=O)(=O)c2cc(C(O)O)ccc2C2CC2)c1.

What is the InChIKey of 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide?

The InChIKey is OUCGWNPGFDOFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5S2/c1-13-19(12-26-32-13)15-4-7-18(21-8-9-23(25)33-21)20(10-15)27-34(30,31)22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,24,27-29H,2-3H2,1H3.

What are the key properties of 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide?

2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 500.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5-(dihydroxymethyl)-N-[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 174347875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).