4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide

C21H16Cl2F3NO3S — CID 2797539

IUPAC4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1Cl
InChIInChI=1S/C21H16Cl2F3NO3S/c1-12-9-16(10-13(2)20(12)23)30-19-8-3-14(21(24,25)26)11-18(19)27-31(28,29)17-6-4-15(22)5-7-17/h3-11,27H,1-2H3
InChIKeyVAOWYJHLVUVUBH-UHFFFAOYSA-N
MW490.33 g/mol
LogP7.22
Rot. Bonds5

About 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide

4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 2797539) has the molecular formula C21H16Cl2F3NO3S and a molecular weight of 490.33 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID2797539
Molecular FormulaC21H16Cl2F3NO3S
Molecular Weight490.33 g/mol
Exact Mass489.02
IUPAC Name4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1Cl
InChIInChI=1S/C21H16Cl2F3NO3S/c1-12-9-16(10-13(2)20(12)23)30-19-8-3-14(21(24,25)26)11-18(19)27-31(28,29)17-6-4-15(22)5-7-17/h3-11,27H,1-2H3
InChIKeyVAOWYJHLVUVUBH-UHFFFAOYSA-N
XLogP7.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.33
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
4-methyl-N-[2-naphthalen-2-yloxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169373057
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxy-3-methylbenzenesulfonamide
CID 5162311
N-(5-tert-butyl-2-methoxyphenyl)-4-chlorobenzenesulfonamide
CID 7940797
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 17376520
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3670999
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372
N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373188
N-(5-chloro-2-phenoxyphenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 9172981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 2797539) is 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1cc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1Cl.
What is the InChIKey of 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is VAOWYJHLVUVUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3NO3S/c1-12-9-16(10-13(2)20(12)23)30-19-8-3-14(21(24,25)26)11-18(19)27-31(28,29)17-6-4-15(22)5-7-17/h3-11,27H,1-2H3.
What are the key properties of 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 490.33 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2797539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).