(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide

C20H20ClN3O3S — CID 26846568

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-14-7-8-15(12-18(14)21)9-10-20(25)23-16-4-2-5-17(13-16)28(26,27)24-19-6-3-11-22-19/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,22,24)(H,23,25)/b10-9+
InChIKeyGPSDZXBXEHVUFX-MDZDMXLPSA-N
MW417.92 g/mol
LogP3.77
Rot. Bonds5

About (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 26846568) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID26846568
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-14-7-8-15(12-18(14)21)9-10-20(25)23-16-4-2-5-17(13-16)28(26,27)24-19-6-3-11-22-19/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,22,24)(H,23,25)/b10-9+
InChIKeyGPSDZXBXEHVUFX-MDZDMXLPSA-N
XLogP3.77
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.77
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)-3-(3-chloro-4-methylphenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9413091
(E)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 26902026
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
(E)-3-(1-benzofuran-2-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]prop-2-enamide
CID 33315687
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 18208046
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
1-(4-acetylphenyl)-3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]thiourea
CID 3602003
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(methanesulfonamido)benzamide
CID 55350690

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide (CID 26846568) is (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is GPSDZXBXEHVUFX-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14-7-8-15(12-18(14)21)9-10-20(25)23-16-4-2-5-17(13-16)28(26,27)24-19-6-3-11-22-19/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,22,24)(H,23,25)/b10-9+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 417.92 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 26846568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).