(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate

C21H22BrNO5S — CID 2667054

IUPAC(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H22BrNO5S/c1-27-19-11-5-16(6-12-21(24)28-18-9-7-17(22)8-10-18)15-20(19)29(25,26)23-13-3-2-4-14-23/h5-12,15H,2-4,13-14H2,1H3/b12-6+
InChIKeyQHCGVYNJAFBYJD-WUXMJOGZSA-N
MW480.38 g/mol
LogP4.25
Rot. Bonds6

About (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate

(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate (PubChem CID 2667054) has the molecular formula C21H22BrNO5S and a molecular weight of 480.38 g/mol. Its IUPAC name is (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
PubChem CID2667054
Molecular FormulaC21H22BrNO5S
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC Name(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H22BrNO5S/c1-27-19-11-5-16(6-12-21(24)28-18-9-7-17(22)8-10-18)15-20(19)29(25,26)23-13-3-2-4-14-23/h5-12,15H,2-4,13-14H2,1H3/b12-6+
InChIKeyQHCGVYNJAFBYJD-WUXMJOGZSA-N
XLogP4.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 7901030
(4-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
dibenzofuran-2-yl 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 3363765
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate (CID 2667054) is (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is QHCGVYNJAFBYJD-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H22BrNO5S/c1-27-19-11-5-16(6-12-21(24)28-18-9-7-17(22)8-10-18)15-20(19)29(25,26)23-13-3-2-4-14-23/h5-12,15H,2-4,13-14H2,1H3/b12-6+.
What are the key properties of (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 480.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 2667054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).