2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide

C19H22BrF3N2O5S — CID 10119117

IUPAC2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN(C)C)c2)cc1OC
InChIInChI=1S/C19H22BrF3N2O5S/c1-25(2)7-8-30-15-9-12(5-6-13(15)19(21,22)23)24-31(26,27)18-11-17(29-4)16(28-3)10-14(18)20/h5-6,9-11,24H,7-8H2,1-4H3
InChIKeyOCAFNWMBFRIQMJ-UHFFFAOYSA-N
MW527.36 g/mol
LogP4.23
Rot. Bonds9

About 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide

2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide (PubChem CID 10119117) has the molecular formula C19H22BrF3N2O5S and a molecular weight of 527.36 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
PubChem CID10119117
Molecular FormulaC19H22BrF3N2O5S
Molecular Weight527.36 g/mol
Exact Mass526.04
IUPAC Name2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN(C)C)c2)cc1OC
InChIInChI=1S/C19H22BrF3N2O5S/c1-25(2)7-8-30-15-9-12(5-6-13(15)19(21,22)23)24-31(26,27)18-11-17(29-4)16(28-3)10-14(18)20/h5-6,9-11,24H,7-8H2,1-4H3
InChIKeyOCAFNWMBFRIQMJ-UHFFFAOYSA-N
XLogP4.23
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide (CID 10119117) is 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN(C)C)c2)cc1OC.
What is the InChIKey of 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?
The InChIKey is OCAFNWMBFRIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF3N2O5S/c1-25(2)7-8-30-15-9-12(5-6-13(15)19(21,22)23)24-31(26,27)18-11-17(29-4)16(28-3)10-14(18)20/h5-6,9-11,24H,7-8H2,1-4H3.
What are the key properties of 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide has a molecular weight of 527.36 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 10119117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).