4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide

C25H23N3O3S — CID 150254102

IUPAC4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(-c2ccc(C3(NC(=O)c4ccc(C#N)cc4)CCC3)cc2)cn1
InChIInChI=1S/C25H23N3O3S/c1-32(30,31)17-23-12-9-21(16-27-23)19-7-10-22(11-8-19)25(13-2-14-25)28-24(29)20-5-3-18(15-26)4-6-20/h3-12,16H,2,13-14,17H2,1H3,(H,28,29)
InChIKeyGAEOKYHGQSBYBB-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.97
Rot. Bonds6

About 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide

4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide (PubChem CID 150254102) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide
PubChem CID150254102
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide
SMILESCS(=O)(=O)Cc1ccc(-c2ccc(C3(NC(=O)c4ccc(C#N)cc4)CCC3)cc2)cn1
InChIInChI=1S/C25H23N3O3S/c1-32(30,31)17-23-12-9-21(16-27-23)19-7-10-22(11-8-19)25(13-2-14-25)28-24(29)20-5-3-18(15-26)4-6-20/h3-12,16H,2,13-14,17H2,1H3,(H,28,29)
InChIKeyGAEOKYHGQSBYBB-UHFFFAOYSA-N
XLogP3.97
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide?
The IUPAC name of 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide (CID 150254102) is 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide?
The canonical SMILES for 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide is CS(=O)(=O)Cc1ccc(-c2ccc(C3(NC(=O)c4ccc(C#N)cc4)CCC3)cc2)cn1.
What is the InChIKey of 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide?
The InChIKey is GAEOKYHGQSBYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-32(30,31)17-23-12-9-21(16-27-23)19-7-10-22(11-8-19)25(13-2-14-25)28-24(29)20-5-3-18(15-26)4-6-20/h3-12,16H,2,13-14,17H2,1H3,(H,28,29).
What are the key properties of 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide?
4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]cyclobutyl]benzamide is sourced from PubChem (CID 150254102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).