4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

C21H25F3N2O5S — CID 21023910

IUPAC4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OC3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C21H25F3N2O5S/c1-13-9-18(29-3)19(30-4)11-20(13)32(27,28)25-14-5-6-16(21(22,23)24)17(10-14)31-15-7-8-26(2)12-15/h5-6,9-11,15,25H,7-8,12H2,1-4H3
InChIKeyTWCITXDIBSOPCX-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.91
Rot. Bonds7

About 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 21023910) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID21023910
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Name4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OC3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C21H25F3N2O5S/c1-13-9-18(29-3)19(30-4)11-20(13)32(27,28)25-14-5-6-16(21(22,23)24)17(10-14)31-15-7-8-26(2)12-15/h5-6,9-11,15,25H,7-8,12H2,1-4H3
InChIKeyTWCITXDIBSOPCX-UHFFFAOYSA-N
XLogP3.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 21023910) is 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OC3CCN(C)C3)c2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is TWCITXDIBSOPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c1-13-9-18(29-3)19(30-4)11-20(13)32(27,28)25-14-5-6-16(21(22,23)24)17(10-14)31-15-7-8-26(2)12-15/h5-6,9-11,15,25H,7-8,12H2,1-4H3.
What are the key properties of 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 474.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 21023910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).