N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

C18H27FN2O3S — CID 98896642

IUPACN-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCc1ccc(F)c(CN2CCC3(CC2)C[C@H](NS(C)(=O)=O)CCO3)c1
InChIInChI=1S/C18H27FN2O3S/c1-14-3-4-17(19)15(11-14)13-21-8-6-18(7-9-21)12-16(5-10-24-18)20-25(2,22)23/h3-4,11,16,20H,5-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeySMPSXXWJMNCINU-MRXNPFEDSA-N
MW370.49 g/mol
LogP2.20
Rot. Bonds4

About N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (PubChem CID 98896642) has the molecular formula C18H27FN2O3S and a molecular weight of 370.49 g/mol. Its IUPAC name is N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
PubChem CID98896642
Molecular FormulaC18H27FN2O3S
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC NameN-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCc1ccc(F)c(CN2CCC3(CC2)C[C@H](NS(C)(=O)=O)CCO3)c1
InChIInChI=1S/C18H27FN2O3S/c1-14-3-4-17(19)15(11-14)13-21-8-6-18(7-9-21)12-16(5-10-24-18)20-25(2,22)23/h3-4,11,16,20H,5-10,12-13H2,1-2H3/t16-/m1/s1
InChIKeySMPSXXWJMNCINU-MRXNPFEDSA-N
XLogP2.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 98897005
N-[9-[(2,3-difluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 133139945
N-[(4R)-9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98894396
N-[(4S)-9-[(2-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 98896126
N-[9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828979
N-[(5S,9S)-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124782595
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
N-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanesulfonamide
CID 131663425
N-[(5R,9S)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127023635
N-[(5R,9R)-2-(2-thiophen-2-ylacetyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420129
(4aS,8aS)-6-[(2-fluoro-5-methylphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895632

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (CID 98896642) is N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is Cc1ccc(F)c(CN2CCC3(CC2)C[C@H](NS(C)(=O)=O)CCO3)c1.
What is the InChIKey of N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The InChIKey is SMPSXXWJMNCINU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27FN2O3S/c1-14-3-4-17(19)15(11-14)13-21-8-6-18(7-9-21)12-16(5-10-24-18)20-25(2,22)23/h3-4,11,16,20H,5-10,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide has a molecular weight of 370.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is sourced from PubChem (CID 98896642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).