(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

C23H24ClNO6S — CID 5271787

IUPAC(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-
InChIKeyFCMIBEDVUPBTKX-MOSHPQCFSA-N
MW477.97 g/mol
LogP3.59
Rot. Bonds8

About (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 5271787) has the molecular formula C23H24ClNO6S and a molecular weight of 477.97 g/mol. Its IUPAC name is (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID5271787
Molecular FormulaC23H24ClNO6S
Molecular Weight477.97 g/mol
Exact Mass477.10
IUPAC Name(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-
InChIKeyFCMIBEDVUPBTKX-MOSHPQCFSA-N
XLogP3.59
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 5271787) is (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is FCMIBEDVUPBTKX-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-.
What are the key properties of (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 477.97 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 5271787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).