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

C20H20ClN3O3S2 — CID 1015661

IUPACN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-3-13-24(14-4-2)29(26,27)16-11-9-15(10-12-16)22-20(28)23-19(25)17-7-5-6-8-18(17)21/h3-12H,1-2,13-14H2,(H2,22,23,25,28)
InChIKeyNPSKIJOXPCJZSN-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.83
Rot. Bonds8

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

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide (PubChem CID 1015661) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
PubChem CID1015661
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-3-13-24(14-4-2)29(26,27)16-11-9-15(10-12-16)22-20(28)23-19(25)17-7-5-6-8-18(17)21/h3-12H,1-2,13-14H2,(H2,22,23,25,28)
InChIKeyNPSKIJOXPCJZSN-UHFFFAOYSA-N
XLogP3.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.83
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'}

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Related Compounds

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926856
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936993
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4778448
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7304437
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 4935751
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
N-[4-[(2,6-dichlorophenyl)methyl-prop-2-enylsulfamoyl]phenyl]acetamide
CID 7687450
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide (CID 1015661) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide?
The InChIKey is NPSKIJOXPCJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-3-13-24(14-4-2)29(26,27)16-11-9-15(10-12-16)22-20(28)23-19(25)17-7-5-6-8-18(17)21/h3-12H,1-2,13-14H2,(H2,22,23,25,28).
What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide?
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide has a molecular weight of 449.99 g/mol, XLogP of 3.83, 8 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-chlorobenzamide is sourced from PubChem (CID 1015661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).