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

C29H36N4O5S — CID 46202577

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C29H36N4O5S/c1-20(2)24-11-7-12-25(21(3)4)26(24)38-39(35,36)32-27(34)29(22-9-6-10-23(19-22)37-5)13-17-33(18-14-29)28-30-15-8-16-31-28/h6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H,32,34)
InChIKeyYVDNMOOBMIRZMX-UHFFFAOYSA-N
MW552.70 g/mol
LogP4.71
Rot. Bonds9

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

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (PubChem CID 46202577) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
PubChem CID46202577
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C29H36N4O5S/c1-20(2)24-11-7-12-25(21(3)4)26(24)38-39(35,36)32-27(34)29(22-9-6-10-23(19-22)37-5)13-17-33(18-14-29)28-30-15-8-16-31-28/h6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H,32,34)
InChIKeyYVDNMOOBMIRZMX-UHFFFAOYSA-N
XLogP4.71
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.71
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-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (CID 46202577) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is COc1cccc(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-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The InChIKey is YVDNMOOBMIRZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-20(2)24-11-7-12-25(21(3)4)26(24)38-39(35,36)32-27(34)29(22-9-6-10-23(19-22)37-5)13-17-33(18-14-29)28-30-15-8-16-31-28/h6-12,15-16,19-21H,13-14,17-18H2,1-5H3,(H,32,34).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate has a molecular weight of 552.70 g/mol, XLogP of 4.71, 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-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46202577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).