[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone

C19H21FN2O4S2 — CID 20962524

IUPAC[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
SMILESCc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccs2)CC3)ccc1F
InChIInChI=1S/C19H21FN2O4S2/c1-14-13-15(4-5-16(14)20)28(24,25)22-10-11-26-19(22)6-8-21(9-7-19)18(23)17-3-2-12-27-17/h2-5,12-13H,6-11H2,1H3
InChIKeyMVSDCERLIWWCOQ-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.85
Rot. Bonds3

About [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone

[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone (PubChem CID 20962524) has the molecular formula C19H21FN2O4S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
PubChem CID20962524
Molecular FormulaC19H21FN2O4S2
Molecular Weight424.52 g/mol
Exact Mass424.09
IUPAC Name[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
SMILESCc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccs2)CC3)ccc1F
InChIInChI=1S/C19H21FN2O4S2/c1-14-13-15(4-5-16(14)20)28(24,25)22-10-11-26-19(22)6-8-21(9-7-19)18(23)17-3-2-12-27-17/h2-5,12-13H,6-11H2,1H3
InChIKeyMVSDCERLIWWCOQ-UHFFFAOYSA-N
XLogP2.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 18564888
(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 18564887
(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 20962551
1-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)ethanone
CID 7384380
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
(3-chlorophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 22584257
8-(4-methoxy-3-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830286
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944128
(4-ethoxyphenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 18577926
1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 20962456

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone (CID 20962524) is [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone is Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccs2)CC3)ccc1F.
What is the InChIKey of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone?
The InChIKey is MVSDCERLIWWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S2/c1-14-13-15(4-5-16(14)20)28(24,25)22-10-11-26-19(22)6-8-21(9-7-19)18(23)17-3-2-12-27-17/h2-5,12-13H,6-11H2,1H3.
What are the key properties of [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone?
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone has a molecular weight of 424.52 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 20962524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).