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

C17H13ClN4O3S2 — CID 74954387

IUPAC3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C17H13ClN4O3S2/c18-15-4-2-1-3-12(15)5-10-16(23)20-13-6-8-14(9-7-13)27(24,25)22-17-21-19-11-26-17/h1-11H,(H,20,23)(H,21,22)
InChIKeyWUYINQWDIJRAOC-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.64
Rot. Bonds6

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

3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 74954387) has the molecular formula C17H13ClN4O3S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID74954387
Molecular FormulaC17H13ClN4O3S2
Molecular Weight420.90 g/mol
Exact Mass420.01
IUPAC Name3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIInChI=1S/C17H13ClN4O3S2/c18-15-4-2-1-3-12(15)5-10-16(23)20-13-6-8-14(9-7-13)27(24,25)22-17-21-19-11-26-17/h1-11H,(H,20,23)(H,21,22)
InChIKeyWUYINQWDIJRAOC-UHFFFAOYSA-N
XLogP3.64
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 6233954
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4691421
(E)-3-(2,3-dichlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 55334572
3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 6176689
3-(2-methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1182198
[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide
CID 3645411
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
(E)-3-(2-chlorophenyl)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enamide
CID 41178244
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
4-(2-phenylethenylsulfonylamino)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 91943617

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 74954387) is 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is WUYINQWDIJRAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S2/c18-15-4-2-1-3-12(15)5-10-16(23)20-13-6-8-14(9-7-13)27(24,25)22-17-21-19-11-26-17/h1-11H,(H,20,23)(H,21,22).
What are the key properties of 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 420.90 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 74954387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).