[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate

C27H35NO8S — CID 91146344

IUPAC[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
SMILESCc1cc(C2CCN(S(=O)(=O)OC(=O)C3CCOCC3)CC2)ccc1-c1cccc(OC(CO)CO)c1
InChIInChI=1S/C27H35NO8S/c1-19-15-22(5-6-26(19)23-3-2-4-24(16-23)35-25(17-29)18-30)20-7-11-28(12-8-20)37(32,33)36-27(31)21-9-13-34-14-10-21/h2-6,15-16,20-21,25,29-30H,7-14,17-18H2,1H3
InChIKeyPADHOWKXTLIOKM-UHFFFAOYSA-N
MW533.64 g/mol
LogP2.79
Rot. Bonds9

About [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate

[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate (PubChem CID 91146344) has the molecular formula C27H35NO8S and a molecular weight of 533.64 g/mol. Its IUPAC name is [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate.

Molecular Properties

Compound Name[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
PubChem CID91146344
Molecular FormulaC27H35NO8S
Molecular Weight533.64 g/mol
Exact Mass533.21
IUPAC Name[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
SMILESCc1cc(C2CCN(S(=O)(=O)OC(=O)C3CCOCC3)CC2)ccc1-c1cccc(OC(CO)CO)c1
InChIInChI=1S/C27H35NO8S/c1-19-15-22(5-6-26(19)23-3-2-4-24(16-23)35-25(17-29)18-30)20-7-11-28(12-8-20)37(32,33)36-27(31)21-9-13-34-14-10-21/h2-6,15-16,20-21,25,29-30H,7-14,17-18H2,1H3
InChIKeyPADHOWKXTLIOKM-UHFFFAOYSA-N
XLogP2.79
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 91528993
[4-[4-(3-methoxyphenyl)-3-methylphenyl]piperidin-1-yl]sulfonyl (3aS,5R,6aR)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
CID 91253093
2-[4-[4-[3-(2,2-diethoxyethoxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
CID 91177872
2-methyl-2-[4-[3-methyl-4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]piperidin-1-yl]sulfonylpropanoic acid
CID 18673786
(4-oxopiperidin-1-yl)sulfonyl oxane-4-carboxylate
CID 91325427
[2-(3-methoxyphenyl)azetidin-1-yl]-(oxan-4-yl)methanone
CID 74232483
cis-(3R,4S)-1-[4-[4-(6-ethoxy-2-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-3,4-dihydroxycyclopentane-1-carboxamide
CID 142075206
2-[3-(oxan-4-yl)phenoxy]ethanol
CID 115033332
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 52556394
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate
CID 18673835

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
The IUPAC name of [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate (CID 91146344) is [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate.
What is the SMILES notation for [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
The canonical SMILES for [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate is Cc1cc(C2CCN(S(=O)(=O)OC(=O)C3CCOCC3)CC2)ccc1-c1cccc(OC(CO)CO)c1.
What is the InChIKey of [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
The InChIKey is PADHOWKXTLIOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO8S/c1-19-15-22(5-6-26(19)23-3-2-4-24(16-23)35-25(17-29)18-30)20-7-11-28(12-8-20)37(32,33)36-27(31)21-9-13-34-14-10-21/h2-6,15-16,20-21,25,29-30H,7-14,17-18H2,1H3.
What are the key properties of [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
[4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(1,3-dihydroxypropan-2-yloxy)phenyl]-3-methylphenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate is sourced from PubChem (CID 91146344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).