N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

C26H30ClFN4O3S — CID 58199816

IUPACN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1)C1CCNCC1
InChIInChI=1S/C26H30ClFN4O3S/c1-36(34,35)32(21-10-12-29-13-11-21)17-19-5-2-6-20(14-19)26-23(28)16-30-25(31-26)7-3-4-18-8-9-24(33)22(27)15-18/h2,5-6,8-9,14-16,21,29,33H,3-4,7,10-13,17H2,1H3
InChIKeyDXDQBVJFPVFPGL-UHFFFAOYSA-N
MW533.07 g/mol
LogP4.33
Rot. Bonds9

About N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199816) has the molecular formula C26H30ClFN4O3S and a molecular weight of 533.07 g/mol. Its IUPAC name is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58199816
Molecular FormulaC26H30ClFN4O3S
Molecular Weight533.07 g/mol
Exact Mass532.17
IUPAC NameN-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1)C1CCNCC1
InChIInChI=1S/C26H30ClFN4O3S/c1-36(34,35)32(21-10-12-29-13-11-21)17-19-5-2-6-20(14-19)26-23(28)16-30-25(31-26)7-3-4-18-8-9-24(33)22(27)15-18/h2,5-6,8-9,14-16,21,29,33H,3-4,7,10-13,17H2,1H3
InChIKeyDXDQBVJFPVFPGL-UHFFFAOYSA-N
XLogP4.33
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Amino-4-phenylpyrimidin-5-yl)-2-chlorophenol
CID 134143159
2-Chloro-4-[2-[(4-hydroxycyclohexyl)amino]-4-phenylpyrimidin-5-yl]phenol
CID 134144288
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199640
2-Chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199646
4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199650
4-[3-[4-[3-[[3-Aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol
CID 58199712
4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199733

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199816) is N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1)C1CCNCC1.
What is the InChIKey of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is DXDQBVJFPVFPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O3S/c1-36(34,35)32(21-10-12-29-13-11-21)17-19-5-2-6-20(14-19)26-23(28)16-30-25(31-26)7-3-4-18-8-9-24(33)22(27)15-18/h2,5-6,8-9,14-16,21,29,33H,3-4,7,10-13,17H2,1H3.
What are the key properties of N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 533.07 g/mol, XLogP of 4.33, 9 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]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).