[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

C25H32N2O6S — CID 16509213

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H32N2O6S/c1-4-19-11-9-10-18(2)24(19)26-23(28)17-33-25(29)20-12-13-21(32-3)22(16-20)34(30,31)27-14-7-5-6-8-15-27/h9-13,16H,4-8,14-15,17H2,1-3H3,(H,26,28)
InChIKeyQFEXVNAFGXNVKX-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.93
Rot. Bonds8

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 16509213) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID16509213
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H32N2O6S/c1-4-19-11-9-10-18(2)24(19)26-23(28)17-33-25(29)20-12-13-21(32-3)22(16-20)34(30,31)27-14-7-5-6-8-15-27/h9-13,16H,4-8,14-15,17H2,1-3H3,(H,26,28)
InChIKeyQFEXVNAFGXNVKX-UHFFFAOYSA-N
XLogP3.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4675674
[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-(3-ethylanilino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42971588
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate (CID 16509213) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is QFEXVNAFGXNVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-4-19-11-9-10-18(2)24(19)26-23(28)17-33-25(29)20-12-13-21(32-3)22(16-20)34(30,31)27-14-7-5-6-8-15-27/h9-13,16H,4-8,14-15,17H2,1-3H3,(H,26,28).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 488.61 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 16509213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).