ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate

C19H28N2O4S — CID 140964357

IUPACethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OCC
InChIInChI=1S/C19H28N2O4S/c1-4-6-11-20-12-13-21(15-17(20)14-19(22)25-5-2)26(23,24)18-9-7-16(3)8-10-18/h7-10,14H,4-6,11-13,15H2,1-3H3/b17-14+
InChIKeyZPRHAPYJBBRNSA-SAPNQHFASA-N
MW380.51 g/mol
LogP2.55
Rot. Bonds7

About ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate

ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate (PubChem CID 140964357) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate
PubChem CID140964357
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Nameethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate
SMILESCCCCN1CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OCC
InChIInChI=1S/C19H28N2O4S/c1-4-6-11-20-12-13-21(15-17(20)14-19(22)25-5-2)26(23,24)18-9-7-16(3)8-10-18/h7-10,14H,4-6,11-13,15H2,1-3H3/b17-14+
InChIKeyZPRHAPYJBBRNSA-SAPNQHFASA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101269457
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
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ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
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1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
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CID 719622
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide
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2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate (CID 140964357) is ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate is CCCCN1CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate?
The InChIKey is ZPRHAPYJBBRNSA-SAPNQHFASA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-6-11-20-12-13-21(15-17(20)14-19(22)25-5-2)26(23,24)18-9-7-16(3)8-10-18/h7-10,14H,4-6,11-13,15H2,1-3H3/b17-14+.
What are the key properties of ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate?
ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate has a molecular weight of 380.51 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-butyl-4-(4-methylphenyl)sulfonylpiperazin-2-ylidene]acetate is sourced from PubChem (CID 140964357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).