[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C24H28N2O5S — CID 2364146

IUPAC[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H28N2O5S/c1-19-7-6-8-21(17-19)25-23(27)18-31-24(28)14-11-20-9-12-22(13-10-20)32(29,30)26-15-4-2-3-5-16-26/h6-14,17H,2-5,15-16,18H2,1H3,(H,25,27)/b14-11+
InChIKeyDULWJJOPMSPWBZ-SDNWHVSQSA-N
MW456.56 g/mol
LogP3.75
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 2364146) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID2364146
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H28N2O5S/c1-19-7-6-8-21(17-19)25-23(27)18-31-24(28)14-11-20-9-12-22(13-10-20)32(29,30)26-15-4-2-3-5-16-26/h6-14,17H,2-5,15-16,18H2,1H3,(H,25,27)/b14-11+
InChIKeyDULWJJOPMSPWBZ-SDNWHVSQSA-N
XLogP3.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3279266
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003804
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6082477
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3342302
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618300

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 2364146) is [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is DULWJJOPMSPWBZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-19-7-6-8-21(17-19)25-23(27)18-31-24(28)14-11-20-9-12-22(13-10-20)32(29,30)26-15-4-2-3-5-16-26/h6-14,17H,2-5,15-16,18H2,1H3,(H,25,27)/b14-11+.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 456.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).