N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide

C21H22ClN3O3S2 — CID 4936993

IUPACN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-3-13-25(14-4-2)30(27,28)19-11-9-18(10-12-19)23-21(29)24-20(26)15-16-5-7-17(22)8-6-16/h3-12H,1-2,13-15H2,(H2,23,24,26,29)
InChIKeyQSTFHZZZFFLVHI-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.76
Rot. Bonds9

About N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 4936993) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID4936993
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-3-13-25(14-4-2)30(27,28)19-11-9-18(10-12-19)23-21(29)24-20(26)15-16-5-7-17(22)8-6-16/h3-12H,1-2,13-15H2,(H2,23,24,26,29)
InChIKeyQSTFHZZZFFLVHI-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
CID 1015661
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 4936881
2-(4-chlorophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4936946
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4778448
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 3317798
N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17311776
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-4-(2,4-dichlorophenoxy)butanamide
CID 4777944
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926856

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide (CID 4936993) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is QSTFHZZZFFLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-3-13-25(14-4-2)30(27,28)19-11-9-18(10-12-19)23-21(29)24-20(26)15-16-5-7-17(22)8-6-16/h3-12H,1-2,13-15H2,(H2,23,24,26,29).
What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 464.01 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4936993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).