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

C23H25N3O7S — CID 3279266

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O7S/c27-22(24-19-6-5-7-20(16-19)26(29)30)17-33-23(28)13-10-18-8-11-21(12-9-18)34(31,32)25-14-3-1-2-4-15-25/h5-13,16H,1-4,14-15,17H2,(H,24,27)
InChIKeyCDXQQWDHHWMLII-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.35
Rot. Bonds8

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

[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 3279266) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID3279266
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O7S/c27-22(24-19-6-5-7-20(16-19)26(29)30)17-33-23(28)13-10-18-8-11-21(12-9-18)34(31,32)25-14-3-1-2-4-15-25/h5-13,16H,1-4,14-15,17H2,(H,24,27)
InChIKeyCDXQQWDHHWMLII-UHFFFAOYSA-N
XLogP3.35
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42005812
[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-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616621
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3342302
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6082477
[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-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 3279266) is [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is CDXQQWDHHWMLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c27-22(24-19-6-5-7-20(16-19)26(29)30)17-33-23(28)13-10-18-8-11-21(12-9-18)34(31,32)25-14-3-1-2-4-15-25/h5-13,16H,1-4,14-15,17H2,(H,24,27).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 487.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3279266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).