N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide

C25H31N3O3S — CID 159271923

IUPACN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(N2CC3(CCC3)C2)c(-c2cn(C)c(=O)c3c2C=CC3)c1
InChIInChI=1S/C25H31N3O3S/c1-3-4-13-32(30,31)26-18-9-10-23(28-16-25(17-28)11-6-12-25)21(14-18)22-15-27(2)24(29)20-8-5-7-19(20)22/h5,7,9-10,14-15,26H,3-4,6,8,11-13,16-17H2,1-2H3
InChIKeyWUHFOLGBIATPIT-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.15
Rot. Bonds7

About N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide

N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide (PubChem CID 159271923) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide
PubChem CID159271923
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(N2CC3(CCC3)C2)c(-c2cn(C)c(=O)c3c2C=CC3)c1
InChIInChI=1S/C25H31N3O3S/c1-3-4-13-32(30,31)26-18-9-10-23(28-16-25(17-28)11-6-12-25)21(14-18)22-15-27(2)24(29)20-8-5-7-19(20)22/h5,7,9-10,14-15,26H,3-4,6,8,11-13,16-17H2,1-2H3
InChIKeyWUHFOLGBIATPIT-UHFFFAOYSA-N
XLogP4.15
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 118918719
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N-(1-methyl-2-oxoquinolin-6-yl)propane-2-sulfonamide
CID 118918739
N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide
CID 160706436
N-(1-acetylindolin-5-yl)ethanesulfonamide
CID 42388554
2-methyl-N-(1-propionyl-1,2,3,4-tetrahydroquinolin-6-yl)propane-1-sulfonamide
CID 42448402
1-(2-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-N-(2-oxo-1-propylquinolin-6-yl)methanesulfonamide
CID 135192143
N-[4-(6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide
CID 157789393
N-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 44042723
N-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-1-(3-fluorophenyl)methanesulfonamide
CID 44042724
N-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 44042725
1-(4-fluorophenyl)-N-(3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl)methanesulfonamide
CID 45574787

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide (CID 159271923) is N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(N2CC3(CCC3)C2)c(-c2cn(C)c(=O)c3c2C=CC3)c1.
What is the InChIKey of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
The InChIKey is WUHFOLGBIATPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-3-4-13-32(30,31)26-18-9-10-23(28-16-25(17-28)11-6-12-25)21(14-18)22-15-27(2)24(29)20-8-5-7-19(20)22/h5,7,9-10,14-15,26H,3-4,6,8,11-13,16-17H2,1-2H3.
What are the key properties of N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide?
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide has a molecular weight of 453.61 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 159271923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).