[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate

C19H27FN4O5S — CID 90862718

About [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate

[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 90862718) has the molecular formula C19H27FN4O5S and a molecular weight of 442.51 g/mol. Its IUPAC name is [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 90862718
• Molecular Formula: C19H27FN4O5S
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.17
• IUPAC Name: [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
• SMILES: Cc1ccc(F)cc1S(=O)(=O)N1CCC2(C=C(OC(=O)NCCN(C)C)NO2)CC1
• InChI: InChI=1S/C19H27FN4O5S/c1-14-4-5-15(20)12-16(14)30(26,27)24-9-6-19(7-10-24)13-17(22-29-19)28-18(25)21-8-11-23(2)3/h4-5,12-13,22H,6-11H2,1-3H3,(H,21,25)
• InChIKey: XMOONWFHVXEPJR-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate (CID 90862718) is [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate is Cc1ccc(F)cc1S(=O)(=O)N1CCC2(C=C(OC(=O)NCCN(C)C)NO2)CC1.

What is the InChIKey of [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is XMOONWFHVXEPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O5S/c1-14-4-5-15(20)12-16(14)30(26,27)24-9-6-19(7-10-24)13-17(22-29-19)28-18(25)21-8-11-23(2)3/h4-5,12-13,22H,6-11H2,1-3H3,(H,21,25).

What are the key properties of [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate?

[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 442.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 90862718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).