(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid

C22H25NO5S — CID 1322187

IUPAC(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO5S/c1-28-20-9-7-18(8-10-22(24)25)16-21(20)29(26,27)23-13-11-19(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H,24,25)/b10-8+
InChIKeyWGMHXIKFYOXRAO-CSKARUKUSA-N
MW415.51 g/mol
LogP3.44
Rot. Bonds7

About (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 1322187) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
PubChem CID1322187
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO5S/c1-28-20-9-7-18(8-10-22(24)25)16-21(20)29(26,27)23-13-11-19(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H,24,25)/b10-8+
InChIKeyWGMHXIKFYOXRAO-CSKARUKUSA-N
XLogP3.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid (CID 1322187) is (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WGMHXIKFYOXRAO-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-28-20-9-7-18(8-10-22(24)25)16-21(20)29(26,27)23-13-11-19(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H,24,25)/b10-8+.
What are the key properties of (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 415.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1322187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).