4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide

C20H17F3N2O4S2 — CID 1316125

IUPAC4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C20H17F3N2O4S2/c1-14-5-9-18(10-6-14)30(26,27)24-16-7-11-19(12-8-16)31(28,29)25-17-4-2-3-15(13-17)20(21,22)23/h2-13,24-25H,1H3
InChIKeyBANHEKSVHFRUNB-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.62
Rot. Bonds6

About 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide

4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 1316125) has the molecular formula C20H17F3N2O4S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide
PubChem CID1316125
Molecular FormulaC20H17F3N2O4S2
Molecular Weight470.49 g/mol
Exact Mass470.06
IUPAC Name4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C20H17F3N2O4S2/c1-14-5-9-18(10-6-14)30(26,27)24-16-7-11-19(12-8-16)31(28,29)25-17-4-2-3-15(13-17)20(21,22)23/h2-13,24-25H,1H3
InChIKeyBANHEKSVHFRUNB-UHFFFAOYSA-N
XLogP4.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide (CID 1316125) is 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is BANHEKSVHFRUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S2/c1-14-5-9-18(10-6-14)30(26,27)24-16-7-11-19(12-8-16)31(28,29)25-17-4-2-3-15(13-17)20(21,22)23/h2-13,24-25H,1H3.
What are the key properties of 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 470.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1316125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).