N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide

C21H16ClN3O3S — CID 123618851

IUPACN-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-23-17-10-6-15(7-11-17)21(26)24-18-4-3-5-20(14-18)29(27,28)25(2)19-12-8-16(22)9-13-19/h3-14H,2H3,(H,24,26)
InChIKeyVGBZBDUHDFHYIB-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.97
Rot. Bonds5

About N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide

N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide (PubChem CID 123618851) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide
PubChem CID123618851
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC NameN-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-23-17-10-6-15(7-11-17)21(26)24-18-4-3-5-20(14-18)29(27,28)25(2)19-12-8-16(22)9-13-19/h3-14H,2H3,(H,24,26)
InChIKeyVGBZBDUHDFHYIB-UHFFFAOYSA-N
XLogP4.97
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3,5-dimethylphenyl)benzamide
CID 5200570
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
6-[[3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]pyridine-3-carboxylic acid
CID 86729965
N-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 2966578
N-(3-hydroxyphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 78783187
4-chloro-N-[3-(dimethylamino)phenyl]benzamide
CID 2310755
5-bromo-2-chloro-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 26896379
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3547100
N-(3-fluorophenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 9412389
N-(3-hydroxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 78783087
N-(4-chlorophenyl)-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 13322356
N-(3-hydroxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 78783436

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide?
The IUPAC name of N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide (CID 123618851) is N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide is [C-]#[N+]c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide?
The InChIKey is VGBZBDUHDFHYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-23-17-10-6-15(7-11-17)21(26)24-18-4-3-5-20(14-18)29(27,28)25(2)19-12-8-16(22)9-13-19/h3-14H,2H3,(H,24,26).
What are the key properties of N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide?
N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide has a molecular weight of 425.90 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)-methylsulfamoyl]phenyl]-4-isocyanobenzamide is sourced from PubChem (CID 123618851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).