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

C31H40N4O6S — CID 46202247

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCCO)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C31H40N4O6S/c1-22(2)26-11-6-12-27(23(3)4)28(26)41-42(38,39)34-29(37)31(24-9-5-10-25(21-24)40-20-8-19-36)13-17-35(18-14-31)30-32-15-7-16-33-30/h5-7,9-12,15-16,21-23,36H,8,13-14,17-20H2,1-4H3,(H,34,37)
InChIKeyHLLWZRXDMXOSRW-UHFFFAOYSA-N
MW596.75 g/mol
LogP4.46
Rot. Bonds12

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

[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (PubChem CID 46202247) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
PubChem CID46202247
Molecular FormulaC31H40N4O6S
Molecular Weight596.75 g/mol
Exact Mass596.27
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
SMILESCC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCCO)c2)CCN(c2ncccn2)CC1
InChIInChI=1S/C31H40N4O6S/c1-22(2)26-11-6-12-27(23(3)4)28(26)41-42(38,39)34-29(37)31(24-9-5-10-25(21-24)40-20-8-19-36)13-17-35(18-14-31)30-32-15-7-16-33-30/h5-7,9-12,15-16,21-23,36H,8,13-14,17-20H2,1-4H3,(H,34,37)
InChIKeyHLLWZRXDMXOSRW-UHFFFAOYSA-N
XLogP4.46
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-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

Related Compounds

CID 172700372
CID 172700372
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate
CID 46201910
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
CID 59709054
N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
CID 23161144
4-chloro-N-[[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidin-4-yl]sulfamoyl]benzamide
CID 23161173
N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
CID 23161186
N,N-diethyl-4-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidin-4-yl]benzamide
CID 22729931
4-phenyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 22240919
1-ethylsulfonyl-N-[2-(3-methylphenoxy)ethyl]-4-phenylpiperidine-4-carboxamide
CID 78816447
1-ethylsulfonyl-N-(3-phenoxypropyl)-4-phenylpiperidine-4-carboxamide
CID 78819852
1-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
CID 55992757
N-[2,6-di(propan-2-yl)phenyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108986194

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate (CID 46202247) is [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)C1(c2cccc(OCCCO)c2)CCN(c2ncccn2)CC1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
The InChIKey is HLLWZRXDMXOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-22(2)26-11-6-12-27(23(3)4)28(26)41-42(38,39)34-29(37)31(24-9-5-10-25(21-24)40-20-8-19-36)13-17-35(18-14-31)30-32-15-7-16-33-30/h5-7,9-12,15-16,21-23,36H,8,13-14,17-20H2,1-4H3,(H,34,37).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate has a molecular weight of 596.75 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46202247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).