N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide

C22H20ClF3N2O4S2 — CID 126128473

IUPACN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1
InChIInChI=1S/C22H20ClF3N2O4S2/c1-13-10-14(2)21(15(3)11-13)34(31,32)27-16-4-7-18(8-5-16)33(29,30)28-17-6-9-20(23)19(12-17)22(24,25)26/h4-12,27-28H,1-3H3
InChIKeyYEDDWPYTXYPAGI-UHFFFAOYSA-N
MW532.99 g/mol
LogP5.89
Rot. Bonds6

About N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 126128473) has the molecular formula C22H20ClF3N2O4S2 and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID126128473
Molecular FormulaC22H20ClF3N2O4S2
Molecular Weight532.99 g/mol
Exact Mass532.05
IUPAC NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1
InChIInChI=1S/C22H20ClF3N2O4S2/c1-13-10-14(2)21(15(3)11-13)34(31,32)27-16-4-7-18(8-5-16)33(29,30)28-17-6-9-20(23)19(12-17)22(24,25)26/h4-12,27-28H,1-3H3
InChIKeyYEDDWPYTXYPAGI-UHFFFAOYSA-N
XLogP5.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 25469886
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethylbenzenesulfonamide
CID 3775544
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-iodo-4-methylbenzamide
CID 100525126
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 1319427
3-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 1345813
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
4-chloro-N-(4-ethylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 71038589
4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
CID 24580780
4-[(4-chlorophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 3637891
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 126388488

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide (CID 126128473) is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1.
What is the InChIKey of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is YEDDWPYTXYPAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4S2/c1-13-10-14(2)21(15(3)11-13)34(31,32)27-16-4-7-18(8-5-16)33(29,30)28-17-6-9-20(23)19(12-17)22(24,25)26/h4-12,27-28H,1-3H3.
What are the key properties of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide?
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 532.99 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 126128473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).