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

C22H25NO5S — CID 7901030

IUPAC(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H25NO5S/c1-17-6-10-19(11-7-17)28-22(24)13-9-18-8-12-20(27-2)21(16-18)29(25,26)23-14-4-3-5-15-23/h6-13,16H,3-5,14-15H2,1-2H3/b13-9+
InChIKeyJDLJJMLXCKPWRS-UKTHLTGXSA-N
MW415.51 g/mol
LogP3.80
Rot. Bonds6

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

(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate (PubChem CID 7901030) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
PubChem CID7901030
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H25NO5S/c1-17-6-10-19(11-7-17)28-22(24)13-9-18-8-12-20(27-2)21(16-18)29(25,26)23-14-4-3-5-15-23/h6-13,16H,3-5,14-15H2,1-2H3/b13-9+
InChIKeyJDLJJMLXCKPWRS-UKTHLTGXSA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.80
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-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667054
dibenzofuran-2-yl 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 3363765
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
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
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2596939

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate (CID 7901030) is (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is JDLJJMLXCKPWRS-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-17-6-10-19(11-7-17)28-22(24)13-9-18-8-12-20(27-2)21(16-18)29(25,26)23-14-4-3-5-15-23/h6-13,16H,3-5,14-15H2,1-2H3/b13-9+.
What are the key properties of (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 415.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 7901030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).