N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C25H30N2O4S — CID 169036718

IUPACN-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(C(=O)C2(O)CCC2)CC12CC2
InChIInChI=1S/C25H30N2O4S/c1-32(30,31)26-22-21(16-18-7-5-10-20(15-18)19-8-3-2-4-9-19)27(17-24(22)13-14-24)23(28)25(29)11-6-12-25/h2-5,7-10,15,21-22,26,29H,6,11-14,16-17H2,1H3/t21-,22+/m0/s1
InChIKeyHAKKUKMAOQPUQC-FCHUYYIVSA-N
MW454.59 g/mol
LogP2.72
Rot. Bonds6

About N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 169036718) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
PubChem CID169036718
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(C(=O)C2(O)CCC2)CC12CC2
InChIInChI=1S/C25H30N2O4S/c1-32(30,31)26-22-21(16-18-7-5-10-20(15-18)19-8-3-2-4-9-19)27(17-24(22)13-14-24)23(28)25(29)11-6-12-25/h2-5,7-10,15,21-22,26,29H,6,11-14,16-17H2,1H3/t21-,22+/m0/s1
InChIKeyHAKKUKMAOQPUQC-FCHUYYIVSA-N
XLogP2.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide
CID 169036793
N-[5-(2-fluoropropanoyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036794
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036813
N-[(6S,7S)-6-[[3-(3-fluorophenyl)phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036560
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036372
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The IUPAC name of N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 169036718) is N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The canonical SMILES for N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(C(=O)C2(O)CCC2)CC12CC2.
What is the InChIKey of N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The InChIKey is HAKKUKMAOQPUQC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-32(30,31)26-22-21(16-18-7-5-10-20(15-18)19-8-3-2-4-9-19)27(17-24(22)13-14-24)23(28)25(29)11-6-12-25/h2-5,7-10,15,21-22,26,29H,6,11-14,16-17H2,1H3/t21-,22+/m0/s1.
What are the key properties of N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 454.59 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 169036718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).