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

C26H25Cl2N3O4S — CID 23122485

IUPAC2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2nc3ccccc3cc2NS(=O)(=O)c2ccccc2Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N3O4S/c1-31(2)13-14-34-24-15-18(11-12-20(24)27)17-35-26-23(16-19-7-3-5-9-22(19)29-26)30-36(32,33)25-10-6-4-8-21(25)28/h3-12,15-16,30H,13-14,17H2,1-2H3
InChIKeyNRTVHPYAZPGYGS-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.86
Rot. Bonds10

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

2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide (PubChem CID 23122485) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide
PubChem CID23122485
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC Name2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2nc3ccccc3cc2NS(=O)(=O)c2ccccc2Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N3O4S/c1-31(2)13-14-34-24-15-18(11-12-20(24)27)17-35-26-23(16-19-7-3-5-9-22(19)29-26)30-36(32,33)25-10-6-4-8-21(25)28/h3-12,15-16,30H,13-14,17H2,1-2H3
InChIKeyNRTVHPYAZPGYGS-UHFFFAOYSA-N
XLogP5.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide (CID 23122485) is 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide is CN(C)CCOc1cc(COc2nc3ccccc3cc2NS(=O)(=O)c2ccccc2Cl)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide?
The InChIKey is NRTVHPYAZPGYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S/c1-31(2)13-14-34-24-15-18(11-12-20(24)27)17-35-26-23(16-19-7-3-5-9-22(19)29-26)30-36(32,33)25-10-6-4-8-21(25)28/h3-12,15-16,30H,13-14,17H2,1-2H3.
What are the key properties of 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide?
2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide has a molecular weight of 546.48 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinolin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23122485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).