3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide

C17H14ClN5O3S — CID 74954141

IUPAC3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C17H14ClN5O3S/c18-13-3-1-2-12(10-13)4-9-16(24)21-14-5-7-15(8-6-14)27(25,26)23-17-19-11-20-22-17/h1-11H,(H,21,24)(H2,19,20,22,23)
InChIKeyHLVRNUSLNDVGRC-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.91
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide

3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 74954141) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID74954141
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC Name3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C17H14ClN5O3S/c18-13-3-1-2-12(10-13)4-9-16(24)21-14-5-7-15(8-6-14)27(25,26)23-17-19-11-20-22-17/h1-11H,(H,21,24)(H2,19,20,22,23)
InChIKeyHLVRNUSLNDVGRC-UHFFFAOYSA-N
XLogP2.91
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide
CID 6179194
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4110930
(E)-3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 6012467
(E)-3-(3,4-dichlorophenyl)-N-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9219752
3-(3-chlorophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5186373
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide (CID 74954141) is 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is HLVRNUSLNDVGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c18-13-3-1-2-12(10-13)4-9-16(24)21-14-5-7-15(8-6-14)27(25,26)23-17-19-11-20-22-17/h1-11H,(H,21,24)(H2,19,20,22,23).
What are the key properties of 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide?
3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 403.85 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[4-(1H-1,2,4-triazol-5-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 74954141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).