4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide

C22H19ClN4O4S2 — CID 89096409

IUPAC4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(N=O)c3)cc2)c(C)c1
InChIInChI=1S/C22H19ClN4O4S2/c1-13-3-10-19(14(2)11-13)27-33(30,31)17-7-5-16(6-8-17)24-22(32)25-21(28)15-4-9-18(23)20(12-15)26-29/h3-12,27H,1-2H3,(H2,24,25,28,32)
InChIKeyUYYSLNIHRTUDEJ-UHFFFAOYSA-N
MW503.01 g/mol
LogP5.28
Rot. Bonds6

About 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide

4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide (PubChem CID 89096409) has the molecular formula C22H19ClN4O4S2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide
PubChem CID89096409
Molecular FormulaC22H19ClN4O4S2
Molecular Weight503.01 g/mol
Exact Mass502.05
IUPAC Name4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(N=O)c3)cc2)c(C)c1
InChIInChI=1S/C22H19ClN4O4S2/c1-13-3-10-19(14(2)11-13)27-33(30,31)17-7-5-16(6-8-17)24-22(32)25-21(28)15-4-9-18(23)20(12-15)26-29/h3-12,27H,1-2H3,(H2,24,25,28,32)
InChIKeyUYYSLNIHRTUDEJ-UHFFFAOYSA-N
XLogP5.28
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112927
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17139891
5-bromo-2-chloro-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 100536288
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-3-iodo-4-methylbenzamide
CID 3410606
3-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 5095159
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634343
N-[4-[[4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
CID 4041023
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 98112403
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide?
The IUPAC name of 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide (CID 89096409) is 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide?
The canonical SMILES for 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(N=O)c3)cc2)c(C)c1.
What is the InChIKey of 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide?
The InChIKey is UYYSLNIHRTUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S2/c1-13-3-10-19(14(2)11-13)27-33(30,31)17-7-5-16(6-8-17)24-22(32)25-21(28)15-4-9-18(23)20(12-15)26-29/h3-12,27H,1-2H3,(H2,24,25,28,32).
What are the key properties of 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide?
4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide has a molecular weight of 503.01 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrosobenzamide is sourced from PubChem (CID 89096409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).