(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C24H22ClN3O3S2 — CID 17195645

IUPAC(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O3S2/c1-28(17-19-5-3-2-4-6-19)33(30,31)22-14-12-21(13-15-22)26-24(32)27-23(29)16-9-18-7-10-20(25)11-8-18/h2-16H,17H2,1H3,(H2,26,27,29,32)/b16-9+
InChIKeyUJNQRDPVGUOSBC-CXUHLZMHSA-N
MW500.05 g/mol
LogP4.69
Rot. Bonds7

About (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17195645) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17195645
Molecular FormulaC24H22ClN3O3S2
Molecular Weight500.05 g/mol
Exact Mass499.08
IUPAC Name(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O3S2/c1-28(17-19-5-3-2-4-6-19)33(30,31)22-14-12-21(13-15-22)26-24(32)27-23(29)16-9-18-7-10-20(25)11-8-18/h2-16H,17H2,1H3,(H2,26,27,29,32)/b16-9+
InChIKeyUJNQRDPVGUOSBC-CXUHLZMHSA-N
XLogP4.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.05
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4636066
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4778490
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 1259482
(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1284374
(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195825
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dichlorobenzamide
CID 26899296
(E)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 26253511
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257534
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17195645) is (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is UJNQRDPVGUOSBC-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-28(17-19-5-3-2-4-6-19)33(30,31)22-14-12-21(13-15-22)26-24(32)27-23(29)16-9-18-7-10-20(25)11-8-18/h2-16H,17H2,1H3,(H2,26,27,29,32)/b16-9+.
What are the key properties of (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 500.05 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17195645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).