2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide

C26H34N2O5S2 — CID 167548149

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide
SMILESCC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H34N2O5S2/c1-25(2,3)18-35(32,33)21-7-5-6-19(16-21)27-24(29)22-9-8-20(34(4,30)31)17-23(22)28-14-12-26(10-11-26)13-15-28/h5-9,16-17H,10-15,18H2,1-4H3,(H,27,29)
InChIKeyCBFMPUIKSZACTN-UHFFFAOYSA-N
MW518.70 g/mol
LogP4.54
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide (PubChem CID 167548149) has the molecular formula C26H34N2O5S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide
PubChem CID167548149
Molecular FormulaC26H34N2O5S2
Molecular Weight518.70 g/mol
Exact Mass518.19
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide
SMILESCC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H34N2O5S2/c1-25(2,3)18-35(32,33)21-7-5-6-19(16-21)27-24(29)22-9-8-20(34(4,30)31)17-23(22)28-14-12-26(10-11-26)13-15-28/h5-9,16-17H,10-15,18H2,1-4H3,(H,27,29)
InChIKeyCBFMPUIKSZACTN-UHFFFAOYSA-N
XLogP4.54
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-methylsulfonylphenyl)-4-sulfamoylbenzamide
CID 155780988
2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfonyl-N-(3-propan-2-ylphenyl)benzamide
CID 155780973
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-methylsulfonylazetidin-1-yl)pyridine-3-carboxamide
CID 167664948
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-(3-hydroxypropylamino)pyridine-3-carboxamide
CID 167557546
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-6-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
CID 167710843
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 155780813
2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide
CID 170791438
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide
CID 155780864
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide
CID 149389645
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylamino)sulfanylphenyl]-4-(1-hydroxypropan-2-yl)benzamide
CID 155780844
CID 155780788
CID 155780788
2-(6-azaspiro[2.5]octan-6-yl)-6-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-[3-[(1-methylcyclobutyl)methylsulfonyl]phenyl]pyridine-3-carboxamide
CID 167574392

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide (CID 167548149) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide is CC(C)(C)CS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide?
The InChIKey is CBFMPUIKSZACTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S2/c1-25(2,3)18-35(32,33)21-7-5-6-19(16-21)27-24(29)22-9-8-20(34(4,30)31)17-23(22)28-14-12-26(10-11-26)13-15-28/h5-9,16-17H,10-15,18H2,1-4H3,(H,27,29).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide has a molecular weight of 518.70 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 167548149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).