[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide

C19H16ClN4O3S2- — CID 3645411

IUPAC[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide
SMILESCCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)C=Cc3ccccc3Cl)cc2)s1
InChIInChI=1S/C19H17ClN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)15-10-8-14(9-11-15)21-17(25)12-7-13-5-3-4-6-16(13)20/h3-12H,2H2,1H3,(H2,21,23,24,25)/p-1
InChIKeyBLBZDNAZAKFHKI-UHFFFAOYSA-M
MW447.95 g/mol
LogP4.80
Rot. Bonds7

About [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide

[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide (PubChem CID 3645411) has the molecular formula C19H16ClN4O3S2- and a molecular weight of 447.95 g/mol. Its IUPAC name is [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide.

Molecular Properties

Compound Name[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide
PubChem CID3645411
Molecular FormulaC19H16ClN4O3S2-
Molecular Weight447.95 g/mol
Exact Mass447.04
IUPAC Name[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide
SMILESCCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)C=Cc3ccccc3Cl)cc2)s1
InChIInChI=1S/C19H17ClN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)15-10-8-14(9-11-15)21-17(25)12-7-13-5-3-4-6-16(13)20/h3-12H,2H2,1H3,(H2,21,23,24,25)/p-1
InChIKeyBLBZDNAZAKFHKI-UHFFFAOYSA-M
XLogP4.80
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 54.80
H-Bond Donors ≤ 51
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
3-(2-chlorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 74954387
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5027269
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
(Z)-3-(2-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2169951
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 17311807
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide?
The IUPAC name of [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide (CID 3645411) is [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide.
What is the SMILES notation for [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide?
The canonical SMILES for [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide is CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)C=Cc3ccccc3Cl)cc2)s1.
What is the InChIKey of [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide?
The InChIKey is BLBZDNAZAKFHKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)15-10-8-14(9-11-15)21-17(25)12-7-13-5-3-4-6-16(13)20/h3-12H,2H2,1H3,(H2,21,23,24,25)/p-1.
What are the key properties of [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide?
[4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide has a molecular weight of 447.95 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chlorophenyl)prop-2-enoylamino]phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide is sourced from PubChem (CID 3645411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).