[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol

C26H33NO6S2 — CID 146650248

About [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol

[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol (PubChem CID 146650248) has the molecular formula C26H33NO6S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol.

Molecular Properties

• Compound Name: [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol
• PubChem CID: 146650248
• Molecular Formula: C26H33NO6S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.17
• IUPAC Name: [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol
• SMILES: CCc1ccc2c(c1)CCC(C1CC1)N2S(=O)(=O)c1ccc(OCC2CCS(=O)(=O)C2)c(CO)c1
• InChI: InChI=1S/C26H33NO6S2/c1-2-18-3-8-25-21(13-18)6-9-24(20-4-5-20)27(25)35(31,32)23-7-10-26(22(14-23)15-28)33-16-19-11-12-34(29,30)17-19/h3,7-8,10,13-14,19-20,24,28H,2,4-6,9,11-12,15-17H2,1H3
• InChIKey: ZAYSHWNZHRYFAF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol?

The IUPAC name of [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol (CID 146650248) is [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol.

What is the SMILES notation for [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol?

The canonical SMILES for [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol is CCc1ccc2c(c1)CCC(C1CC1)N2S(=O)(=O)c1ccc(OCC2CCS(=O)(=O)C2)c(CO)c1.

What is the InChIKey of [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol?

The InChIKey is ZAYSHWNZHRYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6S2/c1-2-18-3-8-25-21(13-18)6-9-24(20-4-5-20)27(25)35(31,32)23-7-10-26(22(14-23)15-28)33-16-19-11-12-34(29,30)17-19/h3,7-8,10,13-14,19-20,24,28H,2,4-6,9,11-12,15-17H2,1H3.

What are the key properties of [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol?

[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol has a molecular weight of 519.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol is sourced from PubChem (CID 146650248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).