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

C29H37ClN4O3S — CID 58199826

IUPACN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
SMILESCCCN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C29H37ClN4O3S/c1-3-16-33-17-13-25(14-18-33)34(38(2,36)37)21-23-7-4-8-24(19-23)27-12-15-31-29(32-27)9-5-6-22-10-11-28(35)26(30)20-22/h4,7-8,10-12,15,19-20,25,35H,3,5-6,9,13-14,16-18,21H2,1-2H3
InChIKeyCTVLSMJCQIBGAV-UHFFFAOYSA-N
MW557.16 g/mol
LogP5.31
Rot. Bonds11

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

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide (PubChem CID 58199826) has the molecular formula C29H37ClN4O3S and a molecular weight of 557.16 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
PubChem CID58199826
Molecular FormulaC29H37ClN4O3S
Molecular Weight557.16 g/mol
Exact Mass556.23
IUPAC NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
SMILESCCCN1CCC(N(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C29H37ClN4O3S/c1-3-16-33-17-13-25(14-18-33)34(38(2,36)37)21-23-7-4-8-24(19-23)27-12-15-31-29(32-27)9-5-6-22-10-11-28(35)26(30)20-22/h4,7-8,10-12,15,19-20,25,35H,3,5-6,9,13-14,16-18,21H2,1-2H3
InChIKeyCTVLSMJCQIBGAV-UHFFFAOYSA-N
XLogP5.31
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.16
LogP ≤ 55.31
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-propylpiperidin-4-yl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide (CID 58199826) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-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-propylpiperidin-4-yl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide is CCCN1CCC(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-propylpiperidin-4-yl)methanesulfonamide?
The InChIKey is CTVLSMJCQIBGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O3S/c1-3-16-33-17-13-25(14-18-33)34(38(2,36)37)21-23-7-4-8-24(19-23)27-12-15-31-29(32-27)9-5-6-22-10-11-28(35)26(30)20-22/h4,7-8,10-12,15,19-20,25,35H,3,5-6,9,13-14,16-18,21H2,1-2H3.
What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide?
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide has a molecular weight of 557.16 g/mol, XLogP of 5.31, 11 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-propylpiperidin-4-yl)methanesulfonamide is sourced from PubChem (CID 58199826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).