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

C21H23N3O5S — CID 52939516

IUPACbenzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-18-8-10-19(11-9-18)30(27,28)24-14-12-23(13-15-24)21(26)29-16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,22,25)
InChIKeyGKYUMQAHUKCTFF-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.45
Rot. Bonds6

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

benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939516) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939516
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebenzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-18-8-10-19(11-9-18)30(27,28)24-14-12-23(13-15-24)21(26)29-16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,22,25)
InChIKeyGKYUMQAHUKCTFF-UHFFFAOYSA-N
XLogP2.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.45
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 benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939516) is benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is GKYUMQAHUKCTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-20(25)22-18-8-10-19(11-9-18)30(27,28)24-14-12-23(13-15-24)21(26)29-16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,22,25).
What are the key properties of benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).