[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

C22H25FN2O5S — CID 2545052

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H25FN2O5S/c1-16(21(26)24-20-12-5-4-11-19(20)23)30-22(27)17-9-8-10-18(15-17)31(28,29)25-13-6-2-3-7-14-25/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeySNQFHBXPJXAELH-INIZCTEOSA-N
MW448.52 g/mol
LogP3.57
Rot. Bonds6

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545052) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545052
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C22H25FN2O5S/c1-16(21(26)24-20-12-5-4-11-19(20)23)30-22(27)17-9-8-10-18(15-17)31(28,29)25-13-6-2-3-7-14-25/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeySNQFHBXPJXAELH-INIZCTEOSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42968603
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 26450714
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42968607
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545052) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is SNQFHBXPJXAELH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-16(21(26)24-20-12-5-4-11-19(20)23)30-22(27)17-9-8-10-18(15-17)31(28,29)25-13-6-2-3-7-14-25/h4-5,8-12,15-16H,2-3,6-7,13-14H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).