8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C17H22F2N2O4S — CID 172672023

IUPAC8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C(=O)O1
InChIInChI=1S/C17H22F2N2O4S/c1-20(2)11-12-10-17(16(22)25-12)6-8-21(9-7-17)26(23,24)15-13(18)4-3-5-14(15)19/h3-5,12H,6-11H2,1-2H3
InChIKeyGUGBHBNIUXPHPG-UHFFFAOYSA-N
MW388.44 g/mol
LogP1.61
Rot. Bonds4

About 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172672023) has the molecular formula C17H22F2N2O4S and a molecular weight of 388.44 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172672023
Molecular FormulaC17H22F2N2O4S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Name8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C(=O)O1
InChIInChI=1S/C17H22F2N2O4S/c1-20(2)11-12-10-17(16(22)25-12)6-8-21(9-7-17)26(23,24)15-13(18)4-3-5-14(15)19/h3-5,12H,6-11H2,1-2H3
InChIKeyGUGBHBNIUXPHPG-UHFFFAOYSA-N
XLogP1.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]acetamide
CID 172667360
3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172671176
8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172660577
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide
CID 172662874
3-[(dimethylamino)methyl]-8-(5-phenylpentanoyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172656798
3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669999
3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716
3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910356
1-(2,6-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979763
3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669525
3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172911046
3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910048

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172672023) is 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CN(C)CC1CC2(CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C(=O)O1.
What is the InChIKey of 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is GUGBHBNIUXPHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4S/c1-20(2)11-12-10-17(16(22)25-12)6-8-21(9-7-17)26(23,24)15-13(18)4-3-5-14(15)19/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 388.44 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172672023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).