N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide

C21H15ClF3IN2O3S — CID 100525126

IUPACN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(I)c1
InChIInChI=1S/C21H15ClF3IN2O3S/c1-12-2-8-16(19(26)10-12)20(29)27-13-3-6-15(7-4-13)32(30,31)28-14-5-9-18(22)17(11-14)21(23,24)25/h2-11,28H,1H3,(H,27,29)
InChIKeyIGLROJQPWYAIQL-UHFFFAOYSA-N
MW594.78 g/mol
LogP6.32
Rot. Bonds5

About N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide (PubChem CID 100525126) has the molecular formula C21H15ClF3IN2O3S and a molecular weight of 594.78 g/mol. Its IUPAC name is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide
PubChem CID100525126
Molecular FormulaC21H15ClF3IN2O3S
Molecular Weight594.78 g/mol
Exact Mass593.95
IUPAC NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(I)c1
InChIInChI=1S/C21H15ClF3IN2O3S/c1-12-2-8-16(19(26)10-12)20(29)27-13-3-6-15(7-4-13)32(30,31)28-14-5-9-18(22)17(11-14)21(23,24)25/h2-11,28H,1H3,(H,27,29)
InChIKeyIGLROJQPWYAIQL-UHFFFAOYSA-N
XLogP6.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonamido)-2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 28634197
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 126128473
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
2-chloro-4-(methanesulfonamido)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzamide
CID 92684011
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 25469886
4-chloro-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(phenylsulfamoyl)benzamide
CID 5041241
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-phenylbenzamide
CID 92683065
2,4-dichloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 1053036
2-chloro-N-(3,4-dichlorophenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778231
2-iodo-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 1302991
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzamide
CID 100532256

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide?
The IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide (CID 100525126) is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide.
What is the SMILES notation for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide?
The canonical SMILES for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(I)c1.
What is the InChIKey of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide?
The InChIKey is IGLROJQPWYAIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3IN2O3S/c1-12-2-8-16(19(26)10-12)20(29)27-13-3-6-15(7-4-13)32(30,31)28-14-5-9-18(22)17(11-14)21(23,24)25/h2-11,28H,1H3,(H,27,29).
What are the key properties of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide?
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide has a molecular weight of 594.78 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide is sourced from PubChem (CID 100525126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).