[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C25H26ClN5O3S — CID 170565647

IUPAC[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(n5ccnn5)C4)C3)C2)cc1
InChIInChI=1S/C25H26ClN5O3S/c1-35(33,34)23-10-20(26)6-7-22(23)18-4-2-17(3-5-18)19-13-29(14-19)24(32)30-15-25(16-30)11-21(12-25)31-9-8-27-28-31/h2-10,19,21H,11-16H2,1H3
InChIKeyPFROFKJMAGHAFX-UHFFFAOYSA-N
MW512.04 g/mol
LogP3.86
Rot. Bonds4

About [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170565647) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID170565647
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(n5ccnn5)C4)C3)C2)cc1
InChIInChI=1S/C25H26ClN5O3S/c1-35(33,34)23-10-20(26)6-7-22(23)18-4-2-17(3-5-18)19-13-29(14-19)24(32)30-15-25(16-30)11-21(12-25)31-9-8-27-28-31/h2-10,19,21H,11-16H2,1H3
InChIKeyPFROFKJMAGHAFX-UHFFFAOYSA-N
XLogP3.86
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(4-Chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083921
[3-[4-(4-Chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084344
[3-[4-(4-Chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565926
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
[3-[4-(4-Chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 170636348
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 170636502
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 175975101
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 175975102
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 175975139
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975200
[3-[4-(4-Chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 175975232

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170565647) is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(n5ccnn5)C4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PFROFKJMAGHAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-35(33,34)23-10-20(26)6-7-22(23)18-4-2-17(3-5-18)19-13-29(14-19)24(32)30-15-25(16-30)11-21(12-25)31-9-8-27-28-31/h2-10,19,21H,11-16H2,1H3.
What are the key properties of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 512.04 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170565647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).