N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

C27H25ClF3N3O4S — CID 23122732

IUPACN-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2nc3ccccc3cc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H25ClF3N3O4S/c1-34(2)13-14-37-24-15-18(11-12-21(24)28)17-38-26-23(16-19-7-3-5-9-22(19)32-26)33-39(35,36)25-10-6-4-8-20(25)27(29,30)31/h3-12,15-16,33H,13-14,17H2,1-2H3
InChIKeyNQYMSVPBJSVBLB-UHFFFAOYSA-N
MW580.03 g/mol
LogP6.23
Rot. Bonds10

About N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122732) has the molecular formula C27H25ClF3N3O4S and a molecular weight of 580.03 g/mol. Its IUPAC name is N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID23122732
Molecular FormulaC27H25ClF3N3O4S
Molecular Weight580.03 g/mol
Exact Mass579.12
IUPAC NameN-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2nc3ccccc3cc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H25ClF3N3O4S/c1-34(2)13-14-37-24-15-18(11-12-21(24)28)17-38-26-23(16-19-7-3-5-9-22(19)32-26)33-39(35,36)25-10-6-4-8-20(25)27(29,30)31/h3-12,15-16,33H,13-14,17H2,1-2H3
InChIKeyNQYMSVPBJSVBLB-UHFFFAOYSA-N
XLogP6.23
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122732) is N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)CCOc1cc(COc2nc3ccccc3cc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NQYMSVPBJSVBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4S/c1-34(2)13-14-37-24-15-18(11-12-21(24)28)17-38-26-23(16-19-7-3-5-9-22(19)32-26)33-39(35,36)25-10-6-4-8-20(25)27(29,30)31/h3-12,15-16,33H,13-14,17H2,1-2H3.
What are the key properties of N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 580.03 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).