[2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C20H30N2O6S — CID 2435854

IUPAC[2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H30N2O6S/c1-20(2,3)21-18(23)14-28-19(24)16-13-15(9-10-17(16)27-4)29(25,26)22-11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,21,23)
InChIKeyFNIXCVILMBIUEI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.33
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 2435854) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID2435854
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H30N2O6S/c1-20(2,3)21-18(23)14-28-19(24)16-13-15(9-10-17(16)27-4)29(25,26)22-11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,21,23)
InChIKeyFNIXCVILMBIUEI-UHFFFAOYSA-N
XLogP2.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate with MolForge

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 2361888
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
CID 2999615
2-[[(2-Methoxyphenyl)methyl]amino]-2-oxoethyl 3-[(diethylamino)sulfonyl]benzoate
CID 7044363
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 24981109
2-Oxo-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl 5-[(diethylamino)sulfonyl]-2-hydroxybenzoate
CID 5113069
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16275278
5-(Azepane-1-sulfonyl)-2-methoxybenzoic acid
CID 737526
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 4574982
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
(1-Amino-1-oxopropan-2-yl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 3315441

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 2435854) is [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is FNIXCVILMBIUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-20(2,3)21-18(23)14-28-19(24)16-13-15(9-10-17(16)27-4)29(25,26)22-11-7-5-6-8-12-22/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,21,23).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 426.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 2435854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).