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

C19H25FN4O6S — CID 90980871

IUPAC[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)carbamate
SMILESCC(=O)NCCNC(=O)OC1=CC2(CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)ON1
InChIInChI=1S/C19H25FN4O6S/c1-13-3-4-15(20)11-16(13)31(27,28)24-9-5-19(6-10-24)12-17(23-30-19)29-18(26)22-8-7-21-14(2)25/h3-4,11-12,23H,5-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWKDNUOAIVNARTL-UHFFFAOYSA-N
MW456.50 g/mol
LogP0.90
Rot. Bonds6

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

[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)carbamate (PubChem CID 90980871) has the molecular formula C19H25FN4O6S and a molecular weight of 456.50 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-acetamidoethyl)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-acetamidoethyl)carbamate
PubChem CID90980871
Molecular FormulaC19H25FN4O6S
Molecular Weight456.50 g/mol
Exact Mass456.15
IUPAC Name[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)carbamate
SMILESCC(=O)NCCNC(=O)OC1=CC2(CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)ON1
InChIInChI=1S/C19H25FN4O6S/c1-13-3-4-15(20)11-16(13)31(27,28)24-9-5-19(6-10-24)12-17(23-30-19)29-18(26)22-8-7-21-14(2)25/h3-4,11-12,23H,5-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWKDNUOAIVNARTL-UHFFFAOYSA-N
XLogP0.90
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 69771077
[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-(2-acetamidoethyl)carbamate
CID 69772534
[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
[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(cyclopropylmethyl)carbamate
CID 91022279
N-[2-(dimethylamino)ethyl]-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91197085
N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91206587
tert-butyl N-[[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate
CID 60265386
tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate
CID 60602540
tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
CID 60602655
[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 90759868

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-acetamidoethyl)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-acetamidoethyl)carbamate (CID 90980871) is [8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)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-acetamidoethyl)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-acetamidoethyl)carbamate is CC(=O)NCCNC(=O)OC1=CC2(CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)ON1.
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-acetamidoethyl)carbamate?
The InChIKey is WKDNUOAIVNARTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O6S/c1-13-3-4-15(20)11-16(13)31(27,28)24-9-5-19(6-10-24)12-17(23-30-19)29-18(26)22-8-7-21-14(2)25/h3-4,11-12,23H,5-10H2,1-2H3,(H,21,25)(H,22,26).
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-acetamidoethyl)carbamate?
[8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-(2-acetamidoethyl)carbamate has a molecular weight of 456.50 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 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-acetamidoethyl)carbamate is sourced from PubChem (CID 90980871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).