3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide

C23H28F2N2O3S — CID 24660737

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H28F2N2O3S/c1-26(17-19-9-10-20(24)16-22(19)25)23(28)13-8-18-6-11-21(12-7-18)31(29,30)27-14-4-2-3-5-15-27/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3
InChIKeyDOEBLGWAGREHCW-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.12
Rot. Bonds7

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide (PubChem CID 24660737) 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-[(2,4-difluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
PubChem CID24660737
Molecular FormulaC23H28F2N2O3S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H28F2N2O3S/c1-26(17-19-9-10-20(24)16-22(19)25)23(28)13-8-18-6-11-21(12-7-18)31(29,30)27-14-4-2-3-5-15-27/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3
InChIKeyDOEBLGWAGREHCW-UHFFFAOYSA-N
XLogP4.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27863741
N-methyl-N-(naphthalen-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43024933
N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27795278
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 31843584
(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-piperidin-1-ylsulfonylbenzamide
CID 55549584
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 112763791
N-[(2,4-difluorophenyl)methyl]-N-methyl-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24660736
N-benzyl-N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51147794
N-cyclopropyl-4-[[methyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]methyl]benzamide
CID 38390372
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
N-(2,5-difluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27444998

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide (CID 24660737) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide is CN(Cc1ccc(F)cc1F)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is DOEBLGWAGREHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c1-26(17-19-9-10-20(24)16-22(19)25)23(28)13-8-18-6-11-21(12-7-18)31(29,30)27-14-4-2-3-5-15-27/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 450.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 24660737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).