[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

C24H30N2O7S — CID 4831106

IUPAC[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H30N2O7S/c1-31-21-11-4-5-12-22(21)32-16-13-24(28)33-18-23(27)25-19-9-8-10-20(17-19)34(29,30)26-14-6-2-3-7-15-26/h4-5,8-12,17H,2-3,6-7,13-16,18H2,1H3,(H,25,27)
InChIKeySOIUPXUWZMGRLF-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.21
Rot. Bonds10

About [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (PubChem CID 4831106) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
PubChem CID4831106
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H30N2O7S/c1-31-21-11-4-5-12-22(21)32-16-13-24(28)33-18-23(27)25-19-9-8-10-20(17-19)34(29,30)26-14-6-2-3-7-15-26/h4-5,8-12,17H,2-3,6-7,13-16,18H2,1H3,(H,25,27)
InChIKeySOIUPXUWZMGRLF-UHFFFAOYSA-N
XLogP3.21
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(2-methylphenoxy)propanamide
CID 9449724
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
N-(3-piperidin-1-ylsulfonylphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 7926190
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclohexylacetate
CID 35776383
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 4967233
2-[(2-methoxyphenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786767
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclopentylacetate
CID 7722486
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3297690
2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681

Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (CID 4831106) is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is COc1ccccc1OCCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The InChIKey is SOIUPXUWZMGRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-31-21-11-4-5-12-22(21)32-16-13-24(28)33-18-23(27)25-19-9-8-10-20(17-19)34(29,30)26-14-6-2-3-7-15-26/h4-5,8-12,17H,2-3,6-7,13-16,18H2,1H3,(H,25,27).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate has a molecular weight of 490.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is sourced from PubChem (CID 4831106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).