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

C21H32N2O6S — CID 55400002

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H32N2O6S/c1-5-21(2,3)22-19(24)15-29-20(25)16-10-11-17(28-4)18(14-16)30(26,27)23-12-8-6-7-9-13-23/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)
InChIKeyDGDGXJQMECTIMK-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.72
Rot. Bonds8

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

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 55400002) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID55400002
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H32N2O6S/c1-5-21(2,3)22-19(24)15-29-20(25)16-10-11-17(28-4)18(14-16)30(26,27)23-12-8-6-7-9-13-23/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)
InChIKeyDGDGXJQMECTIMK-UHFFFAOYSA-N
XLogP2.72
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 119522835
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119523306
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 55400002) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is CCC(C)(C)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is DGDGXJQMECTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-5-21(2,3)22-19(24)15-29-20(25)16-10-11-17(28-4)18(14-16)30(26,27)23-12-8-6-7-9-13-23/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 440.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 55400002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).