N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C22H22ClF3N4O4S — CID 23122596

IUPACN-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2cncnc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H22ClF3N4O4S/c1-30(2)9-10-33-18-11-15(7-8-17(18)23)13-34-19-12-27-14-28-21(19)29-35(31,32)20-6-4-3-5-16(20)22(24,25)26/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,27,28,29)
InChIKeyWZTORJBUXFTGJB-UHFFFAOYSA-N
MW530.96 g/mol
LogP4.47
Rot. Bonds10

About N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 23122596) has the molecular formula C22H22ClF3N4O4S and a molecular weight of 530.96 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID23122596
Molecular FormulaC22H22ClF3N4O4S
Molecular Weight530.96 g/mol
Exact Mass530.10
IUPAC NameN-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2cncnc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H22ClF3N4O4S/c1-30(2)9-10-33-18-11-15(7-8-17(18)23)13-34-19-12-27-14-28-21(19)29-35(31,32)20-6-4-3-5-16(20)22(24,25)26/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,27,28,29)
InChIKeyWZTORJBUXFTGJB-UHFFFAOYSA-N
XLogP4.47
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 23122596) is N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)CCOc1cc(COc2cncnc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WZTORJBUXFTGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O4S/c1-30(2)9-10-33-18-11-15(7-8-17(18)23)13-34-19-12-27-14-28-21(19)29-35(31,32)20-6-4-3-5-16(20)22(24,25)26/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,27,28,29).
What are the key properties of N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 530.96 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23122596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).