ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C16H21N3O5S — CID 56954942

IUPACethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C16H21N3O5S/c1-3-15(20)17-13-5-7-14(8-6-13)25(22,23)19-11-9-18(10-12-19)16(21)24-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,17,20)
InChIKeyLSDONZLKFHWCQG-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.27
Rot. Bonds5

About ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954942) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954942
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C16H21N3O5S/c1-3-15(20)17-13-5-7-14(8-6-13)25(22,23)19-11-9-18(10-12-19)16(21)24-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,17,20)
InChIKeyLSDONZLKFHWCQG-UHFFFAOYSA-N
XLogP1.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.27
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

Thaumatin
CID 1151816
Carbamic acid, [[4-(acetylamino)phenyl]sulfonyl]-, methyl ester
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CID 180598
N-{4-[Methyl-(1-methyl-piperidin-4-yl)-sulfamoyl]-phenyl}-acetamide
CID 673038
N-{4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide
CID 2836734
Propanamide, N-(4-aminosulfonylphenyl)-3-(4-morpholyl)-
CID 567846
Ethyl {4-[(acetylamino)sulfonyl]phenyl}carbamate
CID 874302
N-(4-{[3-(morpholin-4-yl)propyl]sulfamoyl}phenyl)acetamide
CID 2144799
Carbamic acid, (4-(4-morpholinylsulfonyl)phenyl)-, ethyl ester
CID 3067696
Carbamic acid, (4-(((3-(4-morpholinyl)propyl)amino)sulfonyl)phenyl)-, ethyl ester
CID 2185728
Acetanilide, 4'-(bis(2-hydroxyethyl)sulfamoyl)-
CID 97561
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954942) is ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is LSDONZLKFHWCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-15(20)17-13-5-7-14(8-6-13)25(22,23)19-11-9-18(10-12-19)16(21)24-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,17,20).
What are the key properties of ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).