4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione

C13H12N2O5S — CID 77111302

IUPAC4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)C=CS(=O)(=O)c2ccccc2)CC(=O)N1
InChIInChI=1S/C13H12N2O5S/c16-11-8-15(9-12(17)14-11)13(18)6-7-21(19,20)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16,17)
InChIKeyBROLRHWDFUUDNZ-UHFFFAOYSA-N
MW308.31 g/mol
LogP-0.54
Rot. Bonds3

About 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione

4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione (PubChem CID 77111302) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione
PubChem CID77111302
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)C=CS(=O)(=O)c2ccccc2)CC(=O)N1
InChIInChI=1S/C13H12N2O5S/c16-11-8-15(9-12(17)14-11)13(18)6-7-21(19,20)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16,17)
InChIKeyBROLRHWDFUUDNZ-UHFFFAOYSA-N
XLogP-0.54
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione (CID 77111302) is 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione is O=C1CN(C(=O)C=CS(=O)(=O)c2ccccc2)CC(=O)N1.
What is the InChIKey of 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione?
The InChIKey is BROLRHWDFUUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-11-8-15(9-12(17)14-11)13(18)6-7-21(19,20)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16,17).
What are the key properties of 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione?
4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione has a molecular weight of 308.31 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)prop-2-enoyl]piperazine-2,6-dione is sourced from PubChem (CID 77111302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).