(1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C17H24N2O6S — CID 3315441

IUPAC(1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C17H24N2O6S/c1-12(16(18)20)25-17(21)14-11-13(7-8-15(14)24-2)26(22,23)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,20)
InChIKeyBJGXADVLAWVKME-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.29
Rot. Bonds6

About (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

(1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 3315441) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID3315441
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name(1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C17H24N2O6S/c1-12(16(18)20)25-17(21)14-11-13(7-8-15(14)24-2)26(22,23)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,20)
InChIKeyBJGXADVLAWVKME-UHFFFAOYSA-N
XLogP1.29
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-(N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)benzoic acid
CID 2891931
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 2361888
5-(5-Carboxy-pentylsulfamoyl)-2-methoxy-benzoic acid
CID 2404298
[2-(Tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2435854
2-[[(2-Methoxyphenyl)methyl]amino]-2-oxoethyl 3-[(diethylamino)sulfonyl]benzoate
CID 7044363
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16275278
5-(Azepane-1-sulfonyl)-2-methoxybenzoic acid
CID 737526
Azepan-1-yl-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 6471344
5-(azepan-1-ylsulfonyl)-2-methoxy-N-pentan-2-ylbenzamide
CID 25162667
[2-(Cyclopentylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 2393503
[2-(Butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 4014138
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 5115702

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 3315441) is (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is BJGXADVLAWVKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-12(16(18)20)25-17(21)14-11-13(7-8-15(14)24-2)26(22,23)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,18,20).
What are the key properties of (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
(1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 384.45 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 3315441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).