(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C23H27NO6S — CID 16509184

IUPAC(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H27NO6S/c1-17(22(25)18-10-6-5-7-11-18)30-23(26)19-12-13-20(29-2)21(16-19)31(27,28)24-14-8-3-4-9-15-24/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3
InChIKeyDGYPKJKDWJOBOA-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.69
Rot. Bonds7

About (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509184) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509184
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H27NO6S/c1-17(22(25)18-10-6-5-7-11-18)30-23(26)19-12-13-20(29-2)21(16-19)31(27,28)24-14-8-3-4-9-15-24/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3
InChIKeyDGYPKJKDWJOBOA-UHFFFAOYSA-N
XLogP3.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 40855106
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509184) is (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is DGYPKJKDWJOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-17(22(25)18-10-6-5-7-11-18)30-23(26)19-12-13-20(29-2)21(16-19)31(27,28)24-14-8-3-4-9-15-24/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 445.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).