(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide

C21H18ClN3O3S — CID 171778513

IUPAC(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O3S/c22-18-4-1-17(2-5-18)15-24-29(27,28)20-8-6-19(7-9-20)25-21(26)10-3-16-11-13-23-14-12-16/h1-14,24H,15H2,(H,25,26)/b10-3+
InChIKeyHXFGQQUJWBQRFJ-XCVCLJGOSA-N
MW427.91 g/mol
LogP3.87
Rot. Bonds7

About (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide

(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 171778513) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID171778513
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O3S/c22-18-4-1-17(2-5-18)15-24-29(27,28)20-8-6-19(7-9-20)25-21(26)10-3-16-11-13-23-14-12-16/h1-14,24H,15H2,(H,25,26)/b10-3+
InChIKeyHXFGQQUJWBQRFJ-XCVCLJGOSA-N
XLogP3.87
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
CID 171778479
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
CID 171778581
3-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3331699
(E)-3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 809685
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
(E)-3-(4-chlorophenyl)-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 108759033
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248
(E)-N-(4-propan-2-ylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 34908465
(E)-3-(4-chlorophenyl)-N-[4-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]prop-2-enamide
CID 15343368

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide (CID 171778513) is (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide is O=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is HXFGQQUJWBQRFJ-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-18-4-1-17(2-5-18)15-24-29(27,28)20-8-6-19(7-9-20)25-21(26)10-3-16-11-13-23-14-12-16/h1-14,24H,15H2,(H,25,26)/b10-3+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 427.91 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 171778513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).