[2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate

C30H38N4O6S — CID 46202246

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCO)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C30H38N4O6S/c1-21(2)25-10-6-11-26(22(3)4)27(25)40-41(37,38)33-28(36)30(23-8-5-9-24(20-23)39-19-18-35)12-16-34(17-13-30)29-31-14-7-15-32-29/h5-11,14-15,20-22,35H,12-13,16-19H2,1-4H3,(H,33,36)
InChIKeyZPRVBJCXUXKGNF-UHFFFAOYSA-N
MW582.72 g/mol
LogP4.07
Rot. Bonds11

About [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (PubChem CID 46202246) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
PubChem CID46202246
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCO)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C30H38N4O6S/c1-21(2)25-10-6-11-26(22(3)4)27(25)40-41(37,38)33-28(36)30(23-8-5-9-24(20-23)39-19-18-35)12-16-34(17-13-30)29-31-14-7-15-32-29/h5-11,14-15,20-22,35H,12-13,16-19H2,1-4H3,(H,33,36)
InChIKeyZPRVBJCXUXKGNF-UHFFFAOYSA-N
XLogP4.07
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (CID 46202246) is [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCO)c2)CCN(c2ncccn2)CC1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The InChIKey is ZPRVBJCXUXKGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-21(2)25-10-6-11-26(22(3)4)27(25)40-41(37,38)33-28(36)30(23-8-5-9-24(20-23)39-19-18-35)12-16-34(17-13-30)29-31-14-7-15-32-29/h5-11,14-15,20-22,35H,12-13,16-19H2,1-4H3,(H,33,36).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate has a molecular weight of 582.72 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-[4-[3-(2-hydroxyethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46202246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).