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

C28H34N4O5S — CID 46201911

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(O)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C28H34N4O5S/c1-19(2)23-10-6-11-24(20(3)4)25(23)37-38(35,36)31-26(34)28(21-8-5-9-22(33)18-21)12-16-32(17-13-28)27-29-14-7-15-30-27/h5-11,14-15,18-20,33H,12-13,16-17H2,1-4H3,(H,31,34)
InChIKeyAJIJLQFOLWDKBP-UHFFFAOYSA-N
MW538.67 g/mol
LogP4.41
Rot. Bonds8

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

[2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (PubChem CID 46201911) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
PubChem CID46201911
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(O)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C28H34N4O5S/c1-19(2)23-10-6-11-24(20(3)4)25(23)37-38(35,36)31-26(34)28(21-8-5-9-22(33)18-21)12-16-32(17-13-28)27-29-14-7-15-30-27/h5-11,14-15,18-20,33H,12-13,16-17H2,1-4H3,(H,31,34)
InChIKeyAJIJLQFOLWDKBP-UHFFFAOYSA-N
XLogP4.41
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (CID 46201911) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(O)c2)CCN(c2ncccn2)CC1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The InChIKey is AJIJLQFOLWDKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-19(2)23-10-6-11-24(20(3)4)25(23)37-38(35,36)31-26(34)28(21-8-5-9-22(33)18-21)12-16-32(17-13-28)27-29-14-7-15-30-27/h5-11,14-15,18-20,33H,12-13,16-17H2,1-4H3,(H,31,34).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate has a molecular weight of 538.67 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-[4-(3-hydroxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46201911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).