1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

C19H19FN2O3S — CID 4811551

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19FN2O3S/c20-17-6-4-5-16(15-17)9-10-19(23)21-11-13-22(14-12-21)26(24,25)18-7-2-1-3-8-18/h1-10,15H,11-14H2
InChIKeyKSTDAUKSXHPDRR-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.37
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 4811551) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID4811551
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19FN2O3S/c20-17-6-4-5-16(15-17)9-10-19(23)21-11-13-22(14-12-21)26(24,25)18-7-2-1-3-8-18/h1-10,15H,11-14H2
InChIKeyKSTDAUKSXHPDRR-UHFFFAOYSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (CID 4811551) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is KSTDAUKSXHPDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-17-6-4-5-16(15-17)9-10-19(23)21-11-13-22(14-12-21)26(24,25)18-7-2-1-3-8-18/h1-10,15H,11-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 374.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4811551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).