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

C15H19N3O5S — CID 56954217

IUPACmethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C15H19N3O5S/c1-3-14(19)16-12-4-6-13(7-5-12)24(21,22)18-10-8-17(9-11-18)15(20)23-2/h3-7H,1,8-11H2,2H3,(H,16,19)
InChIKeyUSDHUZPYPQHFDF-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.88
Rot. Bonds4

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

methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 56954217) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID56954217
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Namemethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C15H19N3O5S/c1-3-14(19)16-12-4-6-13(7-5-12)24(21,22)18-10-8-17(9-11-18)15(20)23-2/h3-7H,1,8-11H2,2H3,(H,16,19)
InChIKeyUSDHUZPYPQHFDF-UHFFFAOYSA-N
XLogP0.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 56954217) is methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is USDHUZPYPQHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-3-14(19)16-12-4-6-13(7-5-12)24(21,22)18-10-8-17(9-11-18)15(20)23-2/h3-7H,1,8-11H2,2H3,(H,16,19).
What are the key properties of methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 56954217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).