N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide

C28H35ClN4O3S — CID 58199920

IUPACN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide
SMILESCCN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C28H35ClN4O3S/c1-3-32-16-13-24(14-17-32)33(37(2,35)36)20-22-7-4-8-23(18-22)26-12-15-30-28(31-26)9-5-6-21-10-11-27(34)25(29)19-21/h4,7-8,10-12,15,18-19,24,34H,3,5-6,9,13-14,16-17,20H2,1-2H3
InChIKeyIXOJBXCZNFIQBM-UHFFFAOYSA-N
MW543.13 g/mol
LogP4.92
Rot. Bonds10

About N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide (PubChem CID 58199920) has the molecular formula C28H35ClN4O3S and a molecular weight of 543.13 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide
PubChem CID58199920
Molecular FormulaC28H35ClN4O3S
Molecular Weight543.13 g/mol
Exact Mass542.21
IUPAC NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide
SMILESCCN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C28H35ClN4O3S/c1-3-32-16-13-24(14-17-32)33(37(2,35)36)20-22-7-4-8-23(18-22)26-12-15-30-28(31-26)9-5-6-21-10-11-27(34)25(29)19-21/h4,7-8,10-12,15,18-19,24,34H,3,5-6,9,13-14,16-17,20H2,1-2H3
InChIKeyIXOJBXCZNFIQBM-UHFFFAOYSA-N
XLogP4.92
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.13
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide (CID 58199920) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide is CCN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide?
The InChIKey is IXOJBXCZNFIQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3S/c1-3-32-16-13-24(14-17-32)33(37(2,35)36)20-22-7-4-8-23(18-22)26-12-15-30-28(31-26)9-5-6-21-10-11-27(34)25(29)19-21/h4,7-8,10-12,15,18-19,24,34H,3,5-6,9,13-14,16-17,20H2,1-2H3.
What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide?
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide has a molecular weight of 543.13 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-ethylpiperidin-4-yl)methanesulfonamide is sourced from PubChem (CID 58199920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).