N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide

C17H27N3O3S — CID 124895675

IUPACN-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H]1CCC[C@@]2(CCN(Cc3ccncc3)C2)O1
InChIInChI=1S/C17H27N3O3S/c1-2-24(21,22)19-12-16-4-3-7-17(23-16)8-11-20(14-17)13-15-5-9-18-10-6-15/h5-6,9-10,16,19H,2-4,7-8,11-14H2,1H3/t16-,17-/m0/s1
InChIKeyPFZCLRLBUILSHV-IRXDYDNUSA-N
MW353.49 g/mol
LogP1.53
Rot. Bonds6

About N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide

N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide (PubChem CID 124895675) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide
PubChem CID124895675
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@@H]1CCC[C@@]2(CCN(Cc3ccncc3)C2)O1
InChIInChI=1S/C17H27N3O3S/c1-2-24(21,22)19-12-16-4-3-7-17(23-16)8-11-20(14-17)13-15-5-9-18-10-6-15/h5-6,9-10,16,19H,2-4,7-8,11-14H2,1H3/t16-,17-/m0/s1
InChIKeyPFZCLRLBUILSHV-IRXDYDNUSA-N
XLogP1.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5R,7R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidine-1-carboxamide
CID 97476450
N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
N-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474642
N,N-dimethyl-1-[(5S,7S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methanamine
CID 124806191
N-[[(5R,7R)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-2-methylpropanamide
CID 97485203
N-[[(7S)-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide
CID 124895976
[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methanamine
CID 118760264
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
3,5-dimethyl-N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]benzamide
CID 118755019
2-cyclopropylsulfonyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97369827
N-[[2-[(4-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide
CID 131677501
N-[[9-(2,3-dihydro-1H-inden-5-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]ethanesulfonamide
CID 155875190

Frequently Asked Questions

What is the IUPAC name of N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide (CID 124895675) is N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@@H]1CCC[C@@]2(CCN(Cc3ccncc3)C2)O1.
What is the InChIKey of N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide?
The InChIKey is PFZCLRLBUILSHV-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-2-24(21,22)19-12-16-4-3-7-17(23-16)8-11-20(14-17)13-15-5-9-18-10-6-15/h5-6,9-10,16,19H,2-4,7-8,11-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide?
N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,7S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 124895675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).