[(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C25H41NO5S — CID 10742892

IUPAC[(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1[C@H](C(C)C)CCC[C@H]1C(C)C
InChIInChI=1S/C25H41NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h10,13-20,23H,9,11-12H2,1-8H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyJSNZZPRQHBHKNX-PMACEKPBSA-N
MW467.67 g/mol
LogP6.38
Rot. Bonds8

About [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

[(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10742892) has the molecular formula C25H41NO5S and a molecular weight of 467.67 g/mol. Its IUPAC name is [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name[(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10742892
Molecular FormulaC25H41NO5S
Molecular Weight467.67 g/mol
Exact Mass467.27
IUPAC Name[(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1[C@H](C(C)C)CCC[C@H]1C(C)C
InChIInChI=1S/C25H41NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h10,13-20,23H,9,11-12H2,1-8H3,(H,26,27)/t19-,20-/m0/s1
InChIKeyJSNZZPRQHBHKNX-PMACEKPBSA-N
XLogP6.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10742892) is [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1[C@H](C(C)C)CCC[C@H]1C(C)C.
What is the InChIKey of [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is JSNZZPRQHBHKNX-PMACEKPBSA-N. The full InChI is InChI=1S/C25H41NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h10,13-20,23H,9,11-12H2,1-8H3,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
[(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 467.67 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-di(propan-2-yl)cyclohexyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10742892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).