2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide

C27H33N3O4S — CID 171798101

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C2(CCC2)OC3)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H33N3O4S/c1-2-35(32,33)29-21-6-7-22(24(17-21)30-14-12-26(10-11-26)13-15-30)25(31)28-20-5-4-19-18-34-27(8-3-9-27)23(19)16-20/h4-7,16-17,29H,2-3,8-15,18H2,1H3,(H,28,31)
InChIKeyYGWNODAOKMQGTL-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.99
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide (PubChem CID 171798101) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide
PubChem CID171798101
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C2(CCC2)OC3)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H33N3O4S/c1-2-35(32,33)29-21-6-7-22(24(17-21)30-14-12-26(10-11-26)13-15-30)25(31)28-20-5-4-19-18-34-27(8-3-9-27)23(19)16-20/h4-7,16-17,29H,2-3,8-15,18H2,1H3,(H,28,31)
InChIKeyYGWNODAOKMQGTL-UHFFFAOYSA-N
XLogP4.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide
CID 171798133
2-(6-azaspiro[2.5]octan-6-yl)-4-benzylsulfanyl-N-(4',4'-difluorospiro[1H-2-benzofuran-3,1'-cyclohexane]-5-yl)benzamide
CID 171798159
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)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide
CID 171512353
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)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413
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-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate
CID 176791578
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(propylsulfonylamino)benzamide
CID 163979834
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)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791859
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
CID 175946612

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide (CID 171798101) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C2(CCC2)OC3)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide?
The InChIKey is YGWNODAOKMQGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-2-35(32,33)29-21-6-7-22(24(17-21)30-14-12-26(10-11-26)13-15-30)25(31)28-20-5-4-19-18-34-27(8-3-9-27)23(19)16-20/h4-7,16-17,29H,2-3,8-15,18H2,1H3,(H,28,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide has a molecular weight of 495.65 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(ethylsulfonylamino)-N-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-ylbenzamide is sourced from PubChem (CID 171798101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).