4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid

C29H25ClN2O4S — CID 10346995

IUPAC4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid
SMILESO=C(O)c1ccc(C/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)cc1
InChIInChI=1S/C29H25ClN2O4S/c30-26-12-14-27(15-13-26)37(35,36)32-19-17-22-3-8-23(9-4-22)28(25-2-1-18-31-20-25)16-7-21-5-10-24(11-6-21)29(33)34/h1-6,8-16,18,20,32H,7,17,19H2,(H,33,34)/b28-16+
InChIKeyLJTCHIQPRJCYHC-LQKURTRISA-N
MW533.05 g/mol
LogP5.63
Rot. Bonds10

About 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid

4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid (PubChem CID 10346995) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid
PubChem CID10346995
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Name4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid
SMILESO=C(O)c1ccc(C/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)cc1
InChIInChI=1S/C29H25ClN2O4S/c30-26-12-14-27(15-13-26)37(35,36)32-19-17-22-3-8-23(9-4-22)28(25-2-1-18-31-20-25)16-7-21-5-10-24(11-6-21)29(33)34/h1-6,8-16,18,20,32H,7,17,19H2,(H,33,34)/b28-16+
InChIKeyLJTCHIQPRJCYHC-LQKURTRISA-N
XLogP5.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-[4-[(E)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]phenyl]ethyl]benzenesulfonamide
CID 10364563
6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54460875
4-chloro-N-[(E)-3-(4-hydroxyphenyl)-3-pyridin-3-ylprop-2-enyl]benzenesulfonamide
CID 139603403
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 142625442
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10002804
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethenyl)phenyl]propanoate
CID 10696676

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid (CID 10346995) is 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid is O=C(O)c1ccc(C/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)cc1.
What is the InChIKey of 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid?
The InChIKey is LJTCHIQPRJCYHC-LQKURTRISA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c30-26-12-14-27(15-13-26)37(35,36)32-19-17-22-3-8-23(9-4-22)28(25-2-1-18-31-20-25)16-7-21-5-10-24(11-6-21)29(33)34/h1-6,8-16,18,20,32H,7,17,19H2,(H,33,34)/b28-16+.
What are the key properties of 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid?
4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid has a molecular weight of 533.05 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid is sourced from PubChem (CID 10346995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).