N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide

C23H26ClN3O3S — CID 58199582

IUPACN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)S(C)(=O)=O
InChIInChI=1S/C23H26ClN3O3S/c1-3-27(31(2,29)30)16-18-7-4-8-19(14-18)21-12-13-25-23(26-21)9-5-6-17-10-11-22(28)20(24)15-17/h4,7-8,10-15,28H,3,5-6,9,16H2,1-2H3
InChIKeyPXRDGRYBGUFCFH-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.46
Rot. Bonds9

About N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide (PubChem CID 58199582) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
PubChem CID58199582
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)S(C)(=O)=O
InChIInChI=1S/C23H26ClN3O3S/c1-3-27(31(2,29)30)16-18-7-4-8-19(14-18)21-12-13-25-23(26-21)9-5-6-17-10-11-22(28)20(24)15-17/h4,7-8,10-15,28H,3,5-6,9,16H2,1-2H3
InChIKeyPXRDGRYBGUFCFH-UHFFFAOYSA-N
XLogP4.46
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199884
5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
CID 58199546
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199607
N-(3-aminopropyl)-N-[[3-[2-(3-pyridin-4-ylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199910
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674
2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199741
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-4-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 161220244
4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide (CID 58199582) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)S(C)(=O)=O.
What is the InChIKey of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide?
The InChIKey is PXRDGRYBGUFCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-3-27(31(2,29)30)16-18-7-4-8-19(14-18)21-12-13-25-23(26-21)9-5-6-17-10-11-22(28)20(24)15-17/h4,7-8,10-15,28H,3,5-6,9,16H2,1-2H3.
What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide?
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide has a molecular weight of 460.00 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 58199582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).