(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

C32H36ClN3O4S — CID 46088346

IUPAC(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C32H36ClN3O4S/c1-40-31-13-12-28(41(38,39)36-17-15-26(16-18-36)23-25-7-3-2-4-8-25)24-30(31)34-19-21-35(22-20-34)32(37)14-11-27-9-5-6-10-29(27)33/h2-14,24,26H,15-23H2,1H3/b14-11+
InChIKeyCEADFUDOZFIUTH-SDNWHVSQSA-N
MW594.18 g/mol
LogP5.35
Rot. Bonds8

About (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 46088346) has the molecular formula C32H36ClN3O4S and a molecular weight of 594.18 g/mol. Its IUPAC name is (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID46088346
Molecular FormulaC32H36ClN3O4S
Molecular Weight594.18 g/mol
Exact Mass593.21
IUPAC Name(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C32H36ClN3O4S/c1-40-31-13-12-28(41(38,39)36-17-15-26(16-18-36)23-25-7-3-2-4-8-25)24-30(31)34-19-21-35(22-20-34)32(37)14-11-27-9-5-6-10-29(27)33/h2-14,24,26H,15-23H2,1H3/b14-11+
InChIKeyCEADFUDOZFIUTH-SDNWHVSQSA-N
XLogP5.35
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.18
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]prop-2-en-1-one
CID 75159820
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
CID 46088247
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 46088246
ethyl 4-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088283
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 46088346) is (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is CEADFUDOZFIUTH-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H36ClN3O4S/c1-40-31-13-12-28(41(38,39)36-17-15-26(16-18-36)23-25-7-3-2-4-8-25)24-30(31)34-19-21-35(22-20-34)32(37)14-11-27-9-5-6-10-29(27)33/h2-14,24,26H,15-23H2,1H3/b14-11+.
What are the key properties of (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 594.18 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 46088346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).