2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C21H18ClN3O3S2 — CID 141273722

IUPAC2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O3S2/c1-14-6-8-16(9-7-14)25-30(27,28)17-12-10-15(11-13-17)23-21(29)24-20(26)18-4-2-3-5-19(18)22/h2-13,25H,1H3,(H2,23,24,26,29)
InChIKeyAQBNRMPNAIICBQ-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.58
Rot. Bonds5

About 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 141273722) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID141273722
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Name2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O3S2/c1-14-6-8-16(9-7-14)25-30(27,28)17-12-10-15(11-13-17)23-21(29)24-20(26)18-4-2-3-5-19(18)22/h2-13,25H,1H3,(H2,23,24,26,29)
InChIKeyAQBNRMPNAIICBQ-UHFFFAOYSA-N
XLogP4.58
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4934093
2,4-dichloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 1053036
[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7304437
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-phenylbenzamide
CID 92683065
2-chloro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzamide
CID 1333791
4-(benzenesulfonamido)-2-chloro-N-(4-methylphenyl)benzamide
CID 43910172
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
2-chloro-4-(methanesulfonamido)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzamide
CID 92684011

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 141273722) is 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is AQBNRMPNAIICBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-14-6-8-16(9-7-14)25-30(27,28)17-12-10-15(11-13-17)23-21(29)24-20(26)18-4-2-3-5-19(18)22/h2-13,25H,1H3,(H2,23,24,26,29).
What are the key properties of 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 459.98 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 141273722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).