3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide

C23H28F2N2O3S — CID 112763791

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C23H28F2N2O3S/c1-17(21-12-9-19(24)16-22(21)25)26-23(28)13-8-18-6-10-20(11-7-18)31(29,30)27-14-4-2-3-5-15-27/h6-7,9-12,16-17H,2-5,8,13-15H2,1H3,(H,26,28)
InChIKeyJJLQAPYFOZPSSC-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.34
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide (PubChem CID 112763791) has the molecular formula C23H28F2N2O3S and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
PubChem CID112763791
Molecular FormulaC23H28F2N2O3S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C23H28F2N2O3S/c1-17(21-12-9-19(24)16-22(21)25)26-23(28)13-8-18-6-10-20(11-7-18)31(29,30)27-14-4-2-3-5-15-27/h6-7,9-12,16-17H,2-5,8,13-15H2,1H3,(H,26,28)
InChIKeyJJLQAPYFOZPSSC-UHFFFAOYSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide 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

4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191
3-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 43035582
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
N-(2,5-difluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27444998
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
(2S)-2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-4-methylpentanoate
CID 9292221
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-(6-methylheptan-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 24677488
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide (CID 112763791) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide is CC(NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1F.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide?
The InChIKey is JJLQAPYFOZPSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c1-17(21-12-9-19(24)16-22(21)25)26-23(28)13-8-18-6-10-20(11-7-18)31(29,30)27-14-4-2-3-5-15-27/h6-7,9-12,16-17H,2-5,8,13-15H2,1H3,(H,26,28).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide has a molecular weight of 450.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide is sourced from PubChem (CID 112763791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).