[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C23H27FN2O5S — CID 2662432

IUPAC[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O5S/c1-17(18-6-10-20(24)11-7-18)25-22(27)16-31-23(28)19-8-12-21(13-9-19)32(29,30)26-14-4-2-3-5-15-26/h6-13,17H,2-5,14-16H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyLSQJNTACDHDYLF-QGZVFWFLSA-N
MW462.54 g/mol
LogP3.42
Rot. Bonds7

About [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2662432) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2662432
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O5S/c1-17(18-6-10-20(24)11-7-18)25-22(27)16-31-23(28)19-8-12-21(13-9-19)32(29,30)26-14-4-2-3-5-15-26/h6-13,17H,2-5,14-16H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyLSQJNTACDHDYLF-QGZVFWFLSA-N
XLogP3.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 42901108
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
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[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
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[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553816
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43873489
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28554554
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 7639683
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 2662432) is [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is LSQJNTACDHDYLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-17(18-6-10-20(24)11-7-18)25-22(27)16-31-23(28)19-8-12-21(13-9-19)32(29,30)26-14-4-2-3-5-15-26/h6-13,17H,2-5,14-16H2,1H3,(H,25,27)/t17-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 462.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2662432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).