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

C24H28N2O6S — CID 46624251

IUPAC[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H28N2O6S/c1-17(27)21-12-5-6-13-22(21)25-23(28)18(2)32-24(29)19-10-9-11-20(16-19)33(30,31)26-14-7-3-4-8-15-26/h5-6,9-13,16,18H,3-4,7-8,14-15H2,1-2H3,(H,25,28)
InChIKeyNKYQSBXRQSQTHZ-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.64
Rot. Bonds7

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

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 46624251) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID46624251
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H28N2O6S/c1-17(27)21-12-5-6-13-22(21)25-23(28)18(2)32-24(29)19-10-9-11-20(16-19)33(30,31)26-14-7-3-4-8-15-26/h5-6,9-13,16,18H,3-4,7-8,14-15H2,1-2H3,(H,25,28)
InChIKeyNKYQSBXRQSQTHZ-UHFFFAOYSA-N
XLogP3.64
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42968603
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[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
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 26450714
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 43015171
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (CID 46624251) is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is CC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is NKYQSBXRQSQTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-17(27)21-12-5-6-13-22(21)25-23(28)18(2)32-24(29)19-10-9-11-20(16-19)33(30,31)26-14-7-3-4-8-15-26/h5-6,9-13,16,18H,3-4,7-8,14-15H2,1-2H3,(H,25,28).
What are the key properties of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 472.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 46624251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).