[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

C25H31FN2O5S — CID 46624378

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H31FN2O5S/c1-19(25(30)27-18-21-6-11-22(26)12-7-21)33-24(29)15-10-20-8-13-23(14-9-20)34(31,32)28-16-4-2-3-5-17-28/h6-9,11-14,19H,2-5,10,15-18H2,1H3,(H,27,30)
InChIKeyREVMAZPRLGOAHE-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.57
Rot. Bonds9

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (PubChem CID 46624378) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
PubChem CID46624378
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
SMILESCC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H31FN2O5S/c1-19(25(30)27-18-21-6-11-22(26)12-7-21)33-24(29)15-10-20-8-13-23(14-9-20)34(31,32)28-16-4-2-3-5-17-28/h6-9,11-14,19H,2-5,10,15-18H2,1H3,(H,27,30)
InChIKeyREVMAZPRLGOAHE-UHFFFAOYSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46646743
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
N-[(4-fluorophenyl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46630280
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315367
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761529
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149730

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate (CID 46624378) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is CC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
The InChIKey is REVMAZPRLGOAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-19(25(30)27-18-21-6-11-22(26)12-7-21)33-24(29)15-10-20-8-13-23(14-9-20)34(31,32)28-16-4-2-3-5-17-28/h6-9,11-14,19H,2-5,10,15-18H2,1H3,(H,27,30).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate has a molecular weight of 490.60 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 46624378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).