(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate

C20H19BrClNO4S — CID 26212982

IUPAC(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Br)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H19BrClNO4S/c21-18-14-17(22)6-7-19(18)27-20(24)16-8-11-23(12-9-16)28(25,26)13-10-15-4-2-1-3-5-15/h1-7,10,13-14,16H,8-9,11-12H2/b13-10+
InChIKeyICQBNFBEZJLYDB-JLHYYAGUSA-N
MW484.80 g/mol
LogP4.72
Rot. Bonds5

About (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate

(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 26212982) has the molecular formula C20H19BrClNO4S and a molecular weight of 484.80 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
PubChem CID26212982
Molecular FormulaC20H19BrClNO4S
Molecular Weight484.80 g/mol
Exact Mass482.99
IUPAC Name(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1Br)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H19BrClNO4S/c21-18-14-17(22)6-7-19(18)27-20(24)16-8-11-23(12-9-16)28(25,26)13-10-15-4-2-1-3-5-15/h1-7,10,13-14,16H,8-9,11-12H2/b13-10+
InChIKeyICQBNFBEZJLYDB-JLHYYAGUSA-N
XLogP4.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 55556065
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 60557462
N'-methyl-N'-phenyl-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbohydrazide
CID 9480115
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689650
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
N-phenyl-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 55551266
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
4-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]benzamide
CID 91409956

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate (CID 26212982) is (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate is O=C(Oc1ccc(Cl)cc1Br)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is ICQBNFBEZJLYDB-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H19BrClNO4S/c21-18-14-17(22)6-7-19(18)27-20(24)16-8-11-23(12-9-16)28(25,26)13-10-15-4-2-1-3-5-15/h1-7,10,13-14,16H,8-9,11-12H2/b13-10+.
What are the key properties of (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 484.80 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26212982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).