N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide

C25H32N2O3S — CID 169036793

IUPACN-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CC2(CCC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H32N2O3S/c1-18(2)24(28)27-17-25(13-8-14-25)23(26-31(3,29)30)22(27)16-19-9-7-12-21(15-19)20-10-5-4-6-11-20/h4-7,9-12,15,18,22-23,26H,8,13-14,16-17H2,1-3H3
InChIKeyHUBVMKLEWGBCMN-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.85
Rot. Bonds6

About N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide

N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide (PubChem CID 169036793) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide
PubChem CID169036793
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide
SMILESCC(C)C(=O)N1CC2(CCC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H32N2O3S/c1-18(2)24(28)27-17-25(13-8-14-25)23(26-31(3,29)30)22(27)16-19-9-7-12-21(15-19)20-10-5-4-6-11-20/h4-7,9-12,15,18,22-23,26H,8,13-14,16-17H2,1-3H3
InChIKeyHUBVMKLEWGBCMN-UHFFFAOYSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(2-fluoropropanoyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036794
N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036718
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036813
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(6S,7S)-6-[[3-(3-fluorophenyl)phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036560
CID 154665197
CID 154665197
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-1-fluoropropan-2-yl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036598
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide?
The IUPAC name of N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide (CID 169036793) is N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide?
The canonical SMILES for N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide is CC(C)C(=O)N1CC2(CCC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide?
The InChIKey is HUBVMKLEWGBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-18(2)24(28)27-17-25(13-8-14-25)23(26-31(3,29)30)22(27)16-19-9-7-12-21(15-19)20-10-5-4-6-11-20/h4-7,9-12,15,18,22-23,26H,8,13-14,16-17H2,1-3H3.
What are the key properties of N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide?
N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide has a molecular weight of 440.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide is sourced from PubChem (CID 169036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).