N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide

C18H28N2O3S — CID 131677615

IUPACN-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
SMILESCCc1ccc(CN2CC3(CCC(CNS(C)(=O)=O)CO3)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-3-15-4-6-16(7-5-15)11-20-13-18(14-20)9-8-17(12-23-18)10-19-24(2,21)22/h4-7,17,19H,3,8-14H2,1-2H3
InChIKeyNNHVOVNILRUUPJ-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.78
Rot. Bonds6

About N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide

N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide (PubChem CID 131677615) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
PubChem CID131677615
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
SMILESCCc1ccc(CN2CC3(CCC(CNS(C)(=O)=O)CO3)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-3-15-4-6-16(7-5-15)11-20-13-18(14-20)9-8-17(12-23-18)10-19-24(2,21)22/h4-7,17,19H,3,8-14H2,1-2H3
InChIKeyNNHVOVNILRUUPJ-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide
CID 131677501
N-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124809692
N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine
CID 131659694
N-[[(7S)-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide
CID 124895976
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171692919
N-[[(7R)-2-(furan-2-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124783408
N-[[(7S)-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 124779262
N-[[(7S)-2-(pyridine-2-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124783221
N-[[(7S)-2-(2-methyl-1,3-thiazole-4-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124808651
N-[[(7S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 124779919
N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methylpropanamide
CID 133143312
N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 131645655

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide (CID 131677615) is N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide is CCc1ccc(CN2CC3(CCC(CNS(C)(=O)=O)CO3)C2)cc1.
What is the InChIKey of N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide?
The InChIKey is NNHVOVNILRUUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-15-4-6-16(7-5-15)11-20-13-18(14-20)9-8-17(12-23-18)10-19-24(2,21)22/h4-7,17,19H,3,8-14H2,1-2H3.
What are the key properties of N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide?
N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide has a molecular weight of 352.50 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-ethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 131677615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).