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

C22H24Cl2N4O4S — CID 23122429

IUPAC3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncncc1OCc1ccc(Cl)c(OCCN(C)C)c1
InChIInChI=1S/C22H24Cl2N4O4S/c1-15-17(23)5-4-6-21(15)33(29,30)27-22-20(12-25-14-26-22)32-13-16-7-8-18(24)19(11-16)31-10-9-28(2)3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,26,27)
InChIKeyJZNOQPJGIXMDKZ-UHFFFAOYSA-N
MW511.43 g/mol
LogP4.41
Rot. Bonds10

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

3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide (PubChem CID 23122429) has the molecular formula C22H24Cl2N4O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
PubChem CID23122429
Molecular FormulaC22H24Cl2N4O4S
Molecular Weight511.43 g/mol
Exact Mass510.09
IUPAC Name3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncncc1OCc1ccc(Cl)c(OCCN(C)C)c1
InChIInChI=1S/C22H24Cl2N4O4S/c1-15-17(23)5-4-6-21(15)33(29,30)27-22-20(12-25-14-26-22)32-13-16-7-8-18(24)19(11-16)31-10-9-28(2)3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,26,27)
InChIKeyJZNOQPJGIXMDKZ-UHFFFAOYSA-N
XLogP4.41
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide (CID 23122429) is 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncncc1OCc1ccc(Cl)c(OCCN(C)C)c1.
What is the InChIKey of 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
The InChIKey is JZNOQPJGIXMDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S/c1-15-17(23)5-4-6-21(15)33(29,30)27-22-20(12-25-14-26-22)32-13-16-7-8-18(24)19(11-16)31-10-9-28(2)3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,26,27).
What are the key properties of 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide has a molecular weight of 511.43 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).