[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate

C28H37NO6S — CID 91528993

IUPAC[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
SMILESCc1cc(C2CCN(S(=O)(=O)OC(=O)C3CCOCC3)CC2)ccc1-c1cccc(OC(C)(C)C)c1
InChIInChI=1S/C28H37NO6S/c1-20-18-23(8-9-26(20)24-6-5-7-25(19-24)34-28(2,3)4)21-10-14-29(15-11-21)36(31,32)35-27(30)22-12-16-33-17-13-22/h5-9,18-19,21-22H,10-17H2,1-4H3
InChIKeyPXNSQQWISIWCHP-UHFFFAOYSA-N
MW515.67 g/mol
LogP5.23
Rot. Bonds6

About [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate

[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate (PubChem CID 91528993) has the molecular formula C28H37NO6S and a molecular weight of 515.67 g/mol. Its IUPAC name is [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate.

Molecular Properties

Compound Name[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
PubChem CID91528993
Molecular FormulaC28H37NO6S
Molecular Weight515.67 g/mol
Exact Mass515.23
IUPAC Name[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate
SMILESCc1cc(C2CCN(S(=O)(=O)OC(=O)C3CCOCC3)CC2)ccc1-c1cccc(OC(C)(C)C)c1
InChIInChI=1S/C28H37NO6S/c1-20-18-23(8-9-26(20)24-6-5-7-25(19-24)34-28(2,3)4)21-10-14-29(15-11-21)36(31,32)35-27(30)22-12-16-33-17-13-22/h5-9,18-19,21-22H,10-17H2,1-4H3
InChIKeyPXNSQQWISIWCHP-UHFFFAOYSA-N
XLogP5.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
The IUPAC name of [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate (CID 91528993) is [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate.
What is the SMILES notation for [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
The canonical SMILES for [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate is Cc1cc(C2CCN(S(=O)(=O)OC(=O)C3CCOCC3)CC2)ccc1-c1cccc(OC(C)(C)C)c1.
What is the InChIKey of [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
The InChIKey is PXNSQQWISIWCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6S/c1-20-18-23(8-9-26(20)24-6-5-7-25(19-24)34-28(2,3)4)21-10-14-29(15-11-21)36(31,32)35-27(30)22-12-16-33-17-13-22/h5-9,18-19,21-22H,10-17H2,1-4H3.
What are the key properties of [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate?
[4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate has a molecular weight of 515.67 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]piperidin-1-yl]sulfonyl oxane-4-carboxylate is sourced from PubChem (CID 91528993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).