[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate

C30H38N4O5S — CID 46206803

About [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate (PubChem CID 46206803) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate.

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate
• PubChem CID: 46206803
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate
• SMILES: COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C)n3)CC2)c1
• InChI: InChI=1S/C30H38N4O5S/c1-20(2)25-11-8-12-26(21(3)4)27(25)39-40(36,37)33-28(35)30(23-9-7-10-24(19-23)38-6)14-17-34(18-15-30)29-31-16-13-22(5)32-29/h7-13,16,19-21H,14-15,17-18H2,1-6H3,(H,33,35)
• InChIKey: RWDHSSWDZAIOQK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate?

The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate (CID 46206803) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate.

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate is COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3nccc(C)n3)CC2)c1.

What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate?

The InChIKey is RWDHSSWDZAIOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-20(2)25-11-8-12-26(21(3)4)27(25)39-40(36,37)33-28(35)30(23-9-7-10-24(19-23)38-6)14-17-34(18-15-30)29-31-16-13-22(5)32-29/h7-13,16,19-21H,14-15,17-18H2,1-6H3,(H,33,35).

What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate?

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate has a molecular weight of 566.72 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 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-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46206803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).