[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C19H28N2O7S — CID 42964173

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O7S/c1-26-12-9-20-18(22)14-28-19(23)15-7-8-16(27-2)17(13-15)29(24,25)21-10-5-3-4-6-11-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,22)
InChIKeyZVYJUYWWTXIXSC-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.18
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 42964173) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID42964173
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O7S/c1-26-12-9-20-18(22)14-28-19(23)15-7-8-16(27-2)17(13-15)29(24,25)21-10-5-3-4-6-11-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,22)
InChIKeyZVYJUYWWTXIXSC-UHFFFAOYSA-N
XLogP1.18
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 43023211
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509301
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 42964173) is [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is COCCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is ZVYJUYWWTXIXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-26-12-9-20-18(22)14-28-19(23)15-7-8-16(27-2)17(13-15)29(24,25)21-10-5-3-4-6-11-21/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 428.51 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 42964173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).