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

C20H30N2O6S — CID 4014138

IUPAC[2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C20H30N2O6S/c1-3-4-11-21-19(23)15-28-20(24)17-14-16(9-10-18(17)27-2)29(25,26)22-12-7-5-6-8-13-22/h9-10,14H,3-8,11-13,15H2,1-2H3,(H,21,23)
InChIKeyLEYWJKCOXSJRGC-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.33
Rot. Bonds9

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

[2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 4014138) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID4014138
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name[2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChIInChI=1S/C20H30N2O6S/c1-3-4-11-21-19(23)15-28-20(24)17-14-16(9-10-18(17)27-2)29(25,26)22-12-7-5-6-8-13-22/h9-10,14H,3-8,11-13,15H2,1-2H3,(H,21,23)
InChIKeyLEYWJKCOXSJRGC-UHFFFAOYSA-N
XLogP2.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 4014138) is [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is CCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is LEYWJKCOXSJRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-3-4-11-21-19(23)15-28-20(24)17-14-16(9-10-18(17)27-2)29(25,26)22-12-7-5-6-8-13-22/h9-10,14H,3-8,11-13,15H2,1-2H3,(H,21,23).
What are the key properties of [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 426.54 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 4014138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).