4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid

C25H22ClNO5S — CID 52948072

IUPAC4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(/C=C(\C(=O)c2ccc(C(=O)O)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClNO5S/c1-27(2)22-13-5-17(6-14-22)15-23(24(28)19-7-9-20(10-8-19)25(29)30)33(31,32)16-18-3-11-21(26)12-4-18/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+
InChIKeyCKJCALVWHHVJRK-HZHRSRAPSA-N
MW483.97 g/mol
LogP4.94
Rot. Bonds8

About 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid

4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 52948072) has the molecular formula C25H22ClNO5S and a molecular weight of 483.97 g/mol. Its IUPAC name is 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
PubChem CID52948072
Molecular FormulaC25H22ClNO5S
Molecular Weight483.97 g/mol
Exact Mass483.09
IUPAC Name4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(/C=C(\C(=O)c2ccc(C(=O)O)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClNO5S/c1-27(2)22-13-5-17(6-14-22)15-23(24(28)19-7-9-20(10-8-19)25(29)30)33(31,32)16-18-3-11-21(26)12-4-18/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+
InChIKeyCKJCALVWHHVJRK-HZHRSRAPSA-N
XLogP4.94
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
CID 24960017
4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
CID 52940602
(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 52940857
4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 164624774
4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
CID 177371407
4-[3-[4-(Dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
CID 68537174
4-([(5-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl)benzoic acid
CID 1361964
4-[2-[2-[(4-Chlorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 11540820
4-[2-[2-[Butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
5-{4-[(4-Chlorophenyl)(methyl)amino]benzoyl}-2-(1-hexylsulfinyl)benzoic acid
CID 46913391
2-[4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-1-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143765
7-Tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one
CID 58143960

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid (CID 52948072) is 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid is CN(C)c1ccc(/C=C(\C(=O)c2ccc(C(=O)O)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is CKJCALVWHHVJRK-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22ClNO5S/c1-27(2)22-13-5-17(6-14-22)15-23(24(28)19-7-9-20(10-8-19)25(29)30)33(31,32)16-18-3-11-21(26)12-4-18/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+.
What are the key properties of 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 483.97 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52948072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).