4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide

C15H13ClF3NO4S2 — CID 26267534

IUPAC4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H13ClF3NO4S2/c1-9-3-4-10(25(2,21)22)8-14(9)20-26(23,24)11-5-6-13(16)12(7-11)15(17,18)19/h3-8,20H,1-2H3
InChIKeyHWIIYUMXBLBSFH-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.87
Rot. Bonds4

About 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 26267534) has the molecular formula C15H13ClF3NO4S2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID26267534
Molecular FormulaC15H13ClF3NO4S2
Molecular Weight427.85 g/mol
Exact Mass426.99
IUPAC Name4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H13ClF3NO4S2/c1-9-3-4-10(25(2,21)22)8-14(9)20-26(23,24)11-5-6-13(16)12(7-11)15(17,18)19/h3-8,20H,1-2H3
InChIKeyHWIIYUMXBLBSFH-UHFFFAOYSA-N
XLogP3.87
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2-methylphenyl)-5-(methylsulfonyl)benzenesulfonamide
CID 990927
US9663460, Example 1
CID 57378320
US9663460, Example 2
CID 57378321
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378322
4-chloro-N-[5-chloro-2-(isopropylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378323
4-chloro-N-[5-chloro-2-(ethylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378525
US9663460, Example 27
CID 57378527
US9663460, Example 28
CID 57378528
US9663460, Example 47
CID 57378873
US9663460, Example 46
CID 57378874
US9663460, Example 51
CID 57378878
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-3-methylbenzenesulfonamide
CID 57378644

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 26267534) is 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(C)(=O)=O)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HWIIYUMXBLBSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO4S2/c1-9-3-4-10(25(2,21)22)8-14(9)20-26(23,24)11-5-6-13(16)12(7-11)15(17,18)19/h3-8,20H,1-2H3.
What are the key properties of 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 427.85 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-5-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 26267534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).