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

C19H19ClN2O3S — CID 26202249

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19ClN2O3S/c20-18-9-5-4-6-16(18)10-11-19(23)21-12-14-22(15-13-21)26(24,25)17-7-2-1-3-8-17/h1-11H,12-15H2/b11-10+
InChIKeyVAGPMLFDEIMLIT-ZHACJKMWSA-N
MW390.89 g/mol
LogP2.89
Rot. Bonds4

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

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 26202249) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID26202249
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19ClN2O3S/c20-18-9-5-4-6-16(18)10-11-19(23)21-12-14-22(15-13-21)26(24,25)17-7-2-1-3-8-17/h1-11H,12-15H2/b11-10+
InChIKeyVAGPMLFDEIMLIT-ZHACJKMWSA-N
XLogP2.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.89
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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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674268
3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78781033
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054998
6-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53112853
6-[4-[3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 71843396

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 26202249) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is VAGPMLFDEIMLIT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-18-9-5-4-6-16(18)10-11-19(23)21-12-14-22(15-13-21)26(24,25)17-7-2-1-3-8-17/h1-11H,12-15H2/b11-10+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 390.89 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 26202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).