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

C27H33ClN4O3S — CID 58199954

IUPACN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)CC1CCNCC1
InChIInChI=1S/C27H33ClN4O3S/c1-36(34,35)32(18-21-10-13-29-14-11-21)19-22-5-2-6-23(16-22)25-12-15-30-27(31-25)7-3-4-20-8-9-26(33)24(28)17-20/h2,5-6,8-9,12,15-17,21,29,33H,3-4,7,10-11,13-14,18-19H2,1H3
InChIKeyIBGRYPPZFFSIRP-UHFFFAOYSA-N
MW529.11 g/mol
LogP4.44
Rot. Bonds10

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

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide (PubChem CID 58199954) has the molecular formula C27H33ClN4O3S and a molecular weight of 529.11 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
PubChem CID58199954
Molecular FormulaC27H33ClN4O3S
Molecular Weight529.11 g/mol
Exact Mass528.20
IUPAC NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)CC1CCNCC1
InChIInChI=1S/C27H33ClN4O3S/c1-36(34,35)32(18-21-10-13-29-14-11-21)19-22-5-2-6-23(16-22)25-12-15-30-27(31-25)7-3-4-20-8-9-26(33)24(28)17-20/h2,5-6,8-9,12,15-17,21,29,33H,3-4,7,10-11,13-14,18-19H2,1H3
InChIKeyIBGRYPPZFFSIRP-UHFFFAOYSA-N
XLogP4.44
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.11
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-(piperidin-4-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide (CID 58199954) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)CC1CCNCC1.
What is the InChIKey of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The InChIKey is IBGRYPPZFFSIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3S/c1-36(34,35)32(18-21-10-13-29-14-11-21)19-22-5-2-6-23(16-22)25-12-15-30-27(31-25)7-3-4-20-8-9-26(33)24(28)17-20/h2,5-6,8-9,12,15-17,21,29,33H,3-4,7,10-11,13-14,18-19H2,1H3.
What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide has a molecular weight of 529.11 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 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-(piperidin-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 58199954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).