N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide

C21H18Cl2FNO4S2 — CID 11979112

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2FNO4S2/c1-14-2-7-19(30(26,27)18-8-5-17(24)6-9-18)13-21(14)31(28,29)25-11-10-15-3-4-16(22)12-20(15)23/h2-9,12-13,25H,10-11H2,1H3
InChIKeyCHPPMHSJEWXTKE-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.79
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide (PubChem CID 11979112) has the molecular formula C21H18Cl2FNO4S2 and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
PubChem CID11979112
Molecular FormulaC21H18Cl2FNO4S2
Molecular Weight502.42 g/mol
Exact Mass501.00
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2FNO4S2/c1-14-2-7-19(30(26,27)18-8-5-17(24)6-9-18)13-21(14)31(28,29)25-11-10-15-3-4-16(22)12-20(15)23/h2-9,12-13,25H,10-11H2,1H3
InChIKeyCHPPMHSJEWXTKE-UHFFFAOYSA-N
XLogP4.79
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)sulfonyl-N-[2-(3-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 57430126
N-[2-(3-fluorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 11979226
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 57430116
N-[2-[[5-(4-fluorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]ethyl]acetamide
CID 57430469
N-[(2,5-dichlorophenyl)methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 5017965
6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-sulfonamide
CID 26948560
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 57430119
N-[2-(2,4-dimethylphenyl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 3865899
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 11978994
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680727
N-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxybenzenesulfonamide
CID 81264913
N-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 1089389

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide (CID 11979112) is N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
The InChIKey is CHPPMHSJEWXTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO4S2/c1-14-2-7-19(30(26,27)18-8-5-17(24)6-9-18)13-21(14)31(28,29)25-11-10-15-3-4-16(22)12-20(15)23/h2-9,12-13,25H,10-11H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide has a molecular weight of 502.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 11979112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).