N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide

C17H24N2O5S — CID 155505868

IUPACN-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)18-8-7-15(22)19-9-14(21)17(11-19)13(10-20)16(17)12-5-3-2-4-6-12/h2-6,13-14,16,18,20-21H,7-11H2,1H3/t13-,14-,16-,17-/m1/s1
InChIKeyKISZJURGUKCXPF-MUIFIZLQSA-N
MW368.46 g/mol
LogP-0.48
Rot. Bonds6

About N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide

N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 155505868) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
PubChem CID155505868
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC NameN-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)18-8-7-15(22)19-9-14(21)17(11-19)13(10-20)16(17)12-5-3-2-4-6-12/h2-6,13-14,16,18,20-21H,7-11H2,1H3/t13-,14-,16-,17-/m1/s1
InChIKeyKISZJURGUKCXPF-MUIFIZLQSA-N
XLogP-0.48
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzimidazol-1-yl)-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 155498539
2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
CID 155496543
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 155504883
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
CID 155504850
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 155507067
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
CID 155509367
N-[3-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-oxopropyl]methanesulfonamide
CID 154821022
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide (CID 155505868) is N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide is CS(=O)(=O)NCCC(=O)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is KISZJURGUKCXPF-MUIFIZLQSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-25(23,24)18-8-7-15(22)19-9-14(21)17(11-19)13(10-20)16(17)12-5-3-2-4-6-12/h2-6,13-14,16,18,20-21H,7-11H2,1H3/t13-,14-,16-,17-/m1/s1.
What are the key properties of N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide?
N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 368.46 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 155505868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).