2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide

C26H32F3N3O5S2 — CID 170178713

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide
SMILESCSc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc1OCCC(F)(F)F
InChIInChI=1S/C26H32F3N3O5S2/c1-38-23-5-3-18(17-22(23)37-14-10-26(27,28)29)30-24(34)20-4-2-19(31-39(35,36)15-13-33)16-21(20)32-11-8-25(6-7-25)9-12-32/h2-5,16-17,31,33H,6-15H2,1H3,(H,30,34)
InChIKeyDYOVCNAVRIFBFR-UHFFFAOYSA-N
MW587.69 g/mol
LogP5.11
Rot. Bonds11

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide (PubChem CID 170178713) has the molecular formula C26H32F3N3O5S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide
PubChem CID170178713
Molecular FormulaC26H32F3N3O5S2
Molecular Weight587.69 g/mol
Exact Mass587.17
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide
SMILESCSc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc1OCCC(F)(F)F
InChIInChI=1S/C26H32F3N3O5S2/c1-38-23-5-3-18(17-22(23)37-14-10-26(27,28)29)30-24(34)20-4-2-19(31-39(35,36)15-13-33)16-21(20)32-11-8-25(6-7-25)9-12-32/h2-5,16-17,31,33H,6-15H2,1H3,(H,30,34)
InChIKeyDYOVCNAVRIFBFR-UHFFFAOYSA-N
XLogP5.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]benzamide
CID 147717986
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170178572
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide
CID 171512320
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-6-yl)benzamide
CID 170791336
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-[(2S)-2-methylmorpholin-4-yl]-5-methylsulfanyl-2-pyridinyl]benzamide
CID 170179435
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3,3,3-trifluoropropoxy)furo[2,3-c]pyridine-5-carboxamide
CID 177373073
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide
CID 177373076
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-methylimidazo[1,2-a]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484715
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide (CID 170178713) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide is CSc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc1OCCC(F)(F)F.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide?
The InChIKey is DYOVCNAVRIFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O5S2/c1-38-23-5-3-18(17-22(23)37-14-10-26(27,28)29)30-24(34)20-4-2-19(31-39(35,36)15-13-33)16-21(20)32-11-8-25(6-7-25)9-12-32/h2-5,16-17,31,33H,6-15H2,1H3,(H,30,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide has a molecular weight of 587.69 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[4-methylsulfanyl-3-(3,3,3-trifluoropropoxy)phenyl]benzamide is sourced from PubChem (CID 170178713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).