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

C30H38N4O5S — CID 46202244

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C30H38N4O5S/c1-6-38-24-11-7-10-23(20-24)30(14-18-34(19-15-30)29-31-16-9-17-32-29)28(35)33-40(36,37)39-27-25(21(2)3)12-8-13-26(27)22(4)5/h7-13,16-17,20-22H,6,14-15,18-19H2,1-5H3,(H,33,35)
InChIKeyCCBQKUPQXAIQIX-UHFFFAOYSA-N
MW566.72 g/mol
LogP5.10
Rot. Bonds10

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

[2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (PubChem CID 46202244) 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-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
PubChem CID46202244
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C30H38N4O5S/c1-6-38-24-11-7-10-23(20-24)30(14-18-34(19-15-30)29-31-16-9-17-32-29)28(35)33-40(36,37)39-27-25(21(2)3)12-8-13-26(27)22(4)5/h7-13,16-17,20-22H,6,14-15,18-19H2,1-5H3,(H,33,35)
InChIKeyCCBQKUPQXAIQIX-UHFFFAOYSA-N
XLogP5.10
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (CID 46202244) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is CCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The InChIKey is CCBQKUPQXAIQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-6-38-24-11-7-10-23(20-24)30(14-18-34(19-15-30)29-31-16-9-17-32-29)28(35)33-40(36,37)39-27-25(21(2)3)12-8-13-26(27)22(4)5/h7-13,16-17,20-22H,6,14-15,18-19H2,1-5H3,(H,33,35).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate has a molecular weight of 566.72 g/mol, XLogP of 5.10, 10 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-ethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46202244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).