3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide

C27H24ClN3O5S — CID 134215075

About 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide (PubChem CID 134215075) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide.

Molecular Properties

• Compound Name: 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide
• PubChem CID: 134215075
• Molecular Formula: C27H24ClN3O5S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.11
• IUPAC Name: 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)CCc1ccc(S(N)(=O)=O)cc1O2
• InChI: InChI=1S/C27H24ClN3O5S/c1-15-3-2-4-20(28)25(15)26-19(27(36-31-26)17-5-6-17)14-34-24-12-11-22-21(30-24)10-8-16-7-9-18(37(29,32)33)13-23(16)35-22/h2-4,7,9,11-13,17H,5-6,8,10,14H2,1H3,(H2,29,32,33)
• InChIKey: ROSDFLRKPSKYFM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 117.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide?

The IUPAC name of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide (CID 134215075) is 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide.

What is the SMILES notation for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide?

The canonical SMILES for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(n1)CCc1ccc(S(N)(=O)=O)cc1O2.

What is the InChIKey of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide?

The InChIKey is ROSDFLRKPSKYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-15-3-2-4-20(28)25(15)26-19(27(36-31-26)17-5-6-17)14-34-24-12-11-22-21(30-24)10-8-16-7-9-18(37(29,32)33)13-23(16)35-22/h2-4,7,9,11-13,17H,5-6,8,10,14H2,1H3,(H2,29,32,33).

What are the key properties of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide?

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide has a molecular weight of 538.03 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide is sourced from PubChem (CID 134215075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).