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

C23H27ClN4O5S — CID 23122710

IUPAC3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2ncncc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C23H27ClN4O5S/c1-16-18(24)6-5-7-22(16)34(29,30)27-19-13-25-15-26-23(19)33-14-17-8-9-20(31-4)21(12-17)32-11-10-28(2)3/h5-9,12-13,15,27H,10-11,14H2,1-4H3
InChIKeyYEEMWXSDPOAVMY-UHFFFAOYSA-N
MW507.01 g/mol
LogP3.77
Rot. Bonds11

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

3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide (PubChem CID 23122710) has the molecular formula C23H27ClN4O5S and a molecular weight of 507.01 g/mol. Its IUPAC name is 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide
PubChem CID23122710
Molecular FormulaC23H27ClN4O5S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC Name3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2ncncc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C23H27ClN4O5S/c1-16-18(24)6-5-7-22(16)34(29,30)27-19-13-25-15-26-23(19)33-14-17-8-9-20(31-4)21(12-17)32-11-10-28(2)3/h5-9,12-13,15,27H,10-11,14H2,1-4H3
InChIKeyYEEMWXSDPOAVMY-UHFFFAOYSA-N
XLogP3.77
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide (CID 23122710) is 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide is COc1ccc(COc2ncncc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C.
What is the InChIKey of 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is YEEMWXSDPOAVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S/c1-16-18(24)6-5-7-22(16)34(29,30)27-19-13-25-15-26-23(19)33-14-17-8-9-20(31-4)21(12-17)32-11-10-28(2)3/h5-9,12-13,15,27H,10-11,14H2,1-4H3.
What are the key properties of 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 507.01 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).