4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol

C24H34N2O6S — CID 18767785

IUPAC4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
SMILESCCCCOc1ccc(S(=O)(=O)N2CCC(NCC(O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C24H34N2O6S/c1-2-3-16-31-22-8-10-24(11-9-22)33(29,30)26-14-12-19(13-15-26)25-17-21(28)18-32-23-6-4-20(27)5-7-23/h4-11,19,21,25,27-28H,2-3,12-18H2,1H3
InChIKeyMHXSHTNSMDWWQO-UHFFFAOYSA-N
MW478.61 g/mol
LogP2.75
Rot. Bonds12

About 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol

4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol (PubChem CID 18767785) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
PubChem CID18767785
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
SMILESCCCCOc1ccc(S(=O)(=O)N2CCC(NCC(O)COc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C24H34N2O6S/c1-2-3-16-31-22-8-10-24(11-9-22)33(29,30)26-14-12-19(13-15-26)25-17-21(28)18-32-23-6-4-20(27)5-7-23/h4-11,19,21,25,27-28H,2-3,12-18H2,1H3
InChIKeyMHXSHTNSMDWWQO-UHFFFAOYSA-N
XLogP2.75
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
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
N-(cyclopropylmethyl)-1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987701
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
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
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide
CID 10120294

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol (CID 18767785) is 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol is CCCCOc1ccc(S(=O)(=O)N2CCC(NCC(O)COc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
The InChIKey is MHXSHTNSMDWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6S/c1-2-3-16-31-22-8-10-24(11-9-22)33(29,30)26-14-12-19(13-15-26)25-17-21(28)18-32-23-6-4-20(27)5-7-23/h4-11,19,21,25,27-28H,2-3,12-18H2,1H3.
What are the key properties of 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol?
4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol has a molecular weight of 478.61 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 18767785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).