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

C31H40N4O5S — CID 46202245

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCCCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C31H40N4O5S/c1-6-20-39-25-11-7-10-24(21-25)31(14-18-35(19-15-31)30-32-16-9-17-33-30)29(36)34-41(37,38)40-28-26(22(2)3)12-8-13-27(28)23(4)5/h7-13,16-17,21-23H,6,14-15,18-20H2,1-5H3,(H,34,36)
InChIKeyCPTKUOHKXIGXND-UHFFFAOYSA-N
MW580.75 g/mol
LogP5.49
Rot. Bonds11

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

[2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (PubChem CID 46202245) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
PubChem CID46202245
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCCCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C31H40N4O5S/c1-6-20-39-25-11-7-10-24(21-25)31(14-18-35(19-15-31)30-32-16-9-17-33-30)29(36)34-41(37,38)40-28-26(22(2)3)12-8-13-27(28)23(4)5/h7-13,16-17,21-23H,6,14-15,18-20H2,1-5H3,(H,34,36)
InChIKeyCPTKUOHKXIGXND-UHFFFAOYSA-N
XLogP5.49
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.49
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-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (CID 46202245) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is CCCOc1cccc(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-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The InChIKey is CPTKUOHKXIGXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-6-20-39-25-11-7-10-24(21-25)31(14-18-35(19-15-31)30-32-16-9-17-33-30)29(36)34-41(37,38)40-28-26(22(2)3)12-8-13-27(28)23(4)5/h7-13,16-17,21-23H,6,14-15,18-20H2,1-5H3,(H,34,36).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate has a molecular weight of 580.75 g/mol, XLogP of 5.49, 11 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-propoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46202245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).