ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate

C28H31N5O5S — CID 91743355

IUPACethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CN1CCN(S(=O)(=O)c2ccc(/N=N/c3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O5S/c1-2-38-28(35)22-33(25-11-7-4-8-12-25)27(34)21-31-17-19-32(20-18-31)39(36,37)26-15-13-24(14-16-26)30-29-23-9-5-3-6-10-23/h3-16H,2,17-22H2,1H3/b30-29+
InChIKeyXRFOZUJKFQETEX-QVIHXGFCSA-N
MW549.65 g/mol
LogP4.00
Rot. Bonds10

About ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate

ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate (PubChem CID 91743355) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate
PubChem CID91743355
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Nameethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CN1CCN(S(=O)(=O)c2ccc(/N=N/c3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O5S/c1-2-38-28(35)22-33(25-11-7-4-8-12-25)27(34)21-31-17-19-32(20-18-31)39(36,37)26-15-13-24(14-16-26)30-29-23-9-5-3-6-10-23/h3-16H,2,17-22H2,1H3/b30-29+
InChIKeyXRFOZUJKFQETEX-QVIHXGFCSA-N
XLogP4.00
TPSA111.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
CID 3781689
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
ethyl 2-[4-(4-pentylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3850951
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-N-phenylacetamide
CID 8787728
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8758111
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8743401
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8692545
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate (CID 91743355) is ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CN1CCN(S(=O)(=O)c2ccc(/N=N/c3ccccc3)cc2)CC1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate?
The InChIKey is XRFOZUJKFQETEX-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-2-38-28(35)22-33(25-11-7-4-8-12-25)27(34)21-31-17-19-32(20-18-31)39(36,37)26-15-13-24(14-16-26)30-29-23-9-5-3-6-10-23/h3-16H,2,17-22H2,1H3/b30-29+.
What are the key properties of ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate has a molecular weight of 549.65 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[4-(4-phenyldiazenylphenyl)sulfonylpiperazin-1-yl]acetyl]anilino)acetate is sourced from PubChem (CID 91743355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).