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

C27H34N4O3S — CID 58199931

IUPACN-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCNCC1
InChIInChI=1S/C27H34N4O3S/c1-35(33,34)31(19-22-12-15-28-16-13-22)20-23-5-2-6-24(18-23)26-14-17-29-27(30-26)7-3-4-21-8-10-25(32)11-9-21/h2,5-6,8-11,14,17-18,22,28,32H,3-4,7,12-13,15-16,19-20H2,1H3
InChIKeyOYWILNSGDZXSFN-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.79
Rot. Bonds10

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

N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide (PubChem CID 58199931) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
PubChem CID58199931
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCNCC1
InChIInChI=1S/C27H34N4O3S/c1-35(33,34)31(19-22-12-15-28-16-13-22)20-23-5-2-6-24(18-23)26-14-17-29-27(30-26)7-3-4-21-8-10-25(32)11-9-21/h2,5-6,8-11,14,17-18,22,28,32H,3-4,7,12-13,15-16,19-20H2,1H3
InChIKeyOYWILNSGDZXSFN-UHFFFAOYSA-N
XLogP3.79
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.79
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-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide (CID 58199931) is N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCNCC1.
What is the InChIKey of N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
The InChIKey is OYWILNSGDZXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-35(33,34)31(19-22-12-15-28-16-13-22)20-23-5-2-6-24(18-23)26-14-17-29-27(30-26)7-3-4-21-8-10-25(32)11-9-21/h2,5-6,8-11,14,17-18,22,28,32H,3-4,7,12-13,15-16,19-20H2,1H3.
What are the key properties of N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide?
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide has a molecular weight of 494.66 g/mol, XLogP of 3.79, 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-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 58199931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).