N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

C17H24F2N2O3S — CID 133139945

IUPACN-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCOC2(CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C17H24F2N2O3S/c1-25(22,23)20-14-5-10-24-17(11-14)6-8-21(9-7-17)12-13-3-2-4-15(18)16(13)19/h2-4,14,20H,5-12H2,1H3
InChIKeyRQVGNXXBCYBAII-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.03
Rot. Bonds4

About N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (PubChem CID 133139945) has the molecular formula C17H24F2N2O3S and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
PubChem CID133139945
Molecular FormulaC17H24F2N2O3S
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC NameN-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCOC2(CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C17H24F2N2O3S/c1-25(22,23)20-14-5-10-24-17(11-14)6-8-21(9-7-17)12-13-3-2-4-15(18)16(13)19/h2-4,14,20H,5-12H2,1H3
InChIKeyRQVGNXXBCYBAII-UHFFFAOYSA-N
XLogP2.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98894396
N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98896642
N-[(4S)-9-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 98896126
N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 98897005
N-[(5S,9S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124782595
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
1-[(2,3-difluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 54923675
9-[(2,3-difluorophenyl)methyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 110156323
N-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 131663425
N-[(5R,9R)-2-(2-thiophen-2-ylacetyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420129
N-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420104
N-[(5S,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124809407

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The IUPAC name of N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (CID 133139945) is N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The canonical SMILES for N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCOC2(CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The InChIKey is RQVGNXXBCYBAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3S/c1-25(22,23)20-14-5-10-24-17(11-14)6-8-21(9-7-17)12-13-3-2-4-15(18)16(13)19/h2-4,14,20H,5-12H2,1H3.
What are the key properties of N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide has a molecular weight of 374.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is sourced from PubChem (CID 133139945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).