2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide

C18H20ClF3N2O3S — CID 60530864

IUPAC2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H20ClF3N2O3S/c1-24(2)9-10-27-15-6-3-13(4-7-15)12-23-28(25,26)17-11-14(18(20,21)22)5-8-16(17)19/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyWFSMMXSEWPHEAR-UHFFFAOYSA-N
MW436.88 g/mol
LogP3.78
Rot. Bonds8

About 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 60530864) has the molecular formula C18H20ClF3N2O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID60530864
Molecular FormulaC18H20ClF3N2O3S
Molecular Weight436.88 g/mol
Exact Mass436.08
IUPAC Name2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H20ClF3N2O3S/c1-24(2)9-10-27-15-6-3-13(4-7-15)12-23-28(25,26)17-11-14(18(20,21)22)5-8-16(17)19/h3-8,11,23H,9-10,12H2,1-2H3
InChIKeyWFSMMXSEWPHEAR-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 60530864) is 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide is CN(C)CCOc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WFSMMXSEWPHEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3S/c1-24(2)9-10-27-15-6-3-13(4-7-15)12-23-28(25,26)17-11-14(18(20,21)22)5-8-16(17)19/h3-8,11,23H,9-10,12H2,1-2H3.
What are the key properties of 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 436.88 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 60530864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).