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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Related Compounds

3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide
CID 23122712
3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122626
3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
CID 23122477
3-chloro-N-[2-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-methylbenzenesulfonamide
CID 23122571
3-chloro-N-[4-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122670
3-chloro-N-[2-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzenesulfonamide
CID 23122652
3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide
CID 23122950
3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-b]pyrazin-7-yl]-2-methylbenzenesulfonamide
CID 23122602
3-chloro-2-methyl-N-[4-(2-phenoxyethoxy)pyrimidin-5-yl]benzenesulfonamide
CID 23122642
3-chloro-N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-1,5-naphthyridin-2-yl]-2-methylbenzenesulfonamide
CID 23122744
3-chloro-N-[3-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-b]pyrazin-2-yl]-2-methylbenzenesulfonamide
CID 23122823
3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide
CID 23122486

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).