4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol

C22H30N2O5S — CID 70001951

IUPAC4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
SMILESCc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H30N2O5S/c1-17-2-8-22(9-3-17)30(27,28)24-12-10-18(11-13-24)14-23-15-20(26)16-29-21-6-4-19(25)5-7-21/h2-9,18,20,23,25-26H,10-16H2,1H3/t20-/m0/s1
InChIKeyNGVLXOPHHQJMJF-FQEVSTJZSA-N
MW434.56 g/mol
LogP2.13
Rot. Bonds9

About 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol

4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol (PubChem CID 70001951) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
PubChem CID70001951
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
SMILESCc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H30N2O5S/c1-17-2-8-22(9-3-17)30(27,28)24-12-10-18(11-13-24)14-23-15-20(26)16-29-21-6-4-19(25)5-7-21/h2-9,18,20,23,25-26H,10-16H2,1H3/t20-/m0/s1
InChIKeyNGVLXOPHHQJMJF-FQEVSTJZSA-N
XLogP2.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol with MolForge

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Related Compounds

4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001665
4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
4-[(2R)-2-hydroxy-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propoxy]phenol
CID 70000212
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
CID 10257535
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide
CID 10302672
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
CID 18767785
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
1-(4-methylphenoxy)-3-(oxolan-3-ylmethylamino)propan-2-ol
CID 54913976
N-methyl-1-[1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119978171
(2S)-1-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-3-[(2-methyl-2,3-dihydro-1H-indol-4-yl)oxy]propan-2-ol
CID 10141164

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol (CID 70001951) is 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol is Cc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
The InChIKey is NGVLXOPHHQJMJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-17-2-8-22(9-3-17)30(27,28)24-12-10-18(11-13-24)14-23-15-20(26)16-29-21-6-4-19(25)5-7-21/h2-9,18,20,23,25-26H,10-16H2,1H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol?
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol has a molecular weight of 434.56 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol is sourced from PubChem (CID 70001951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).