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

C30H38N4O5S — CID 46201910

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate
SMILESCOc1cccc(C2(C(=O)N(C)S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C30H38N4O5S/c1-21(2)25-12-8-13-26(22(3)4)27(25)39-40(36,37)33(5)28(35)30(23-10-7-11-24(20-23)38-6)14-18-34(19-15-30)29-31-16-9-17-32-29/h7-13,16-17,20-22H,14-15,18-19H2,1-6H3
InChIKeySZWOPUDSMVTWCO-UHFFFAOYSA-N
MW566.72 g/mol
LogP5.05
Rot. Bonds9

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

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate (PubChem CID 46201910) 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-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate
PubChem CID46201910
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate
SMILESCOc1cccc(C2(C(=O)N(C)S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C30H38N4O5S/c1-21(2)25-12-8-13-26(22(3)4)27(25)39-40(36,37)33(5)28(35)30(23-10-7-11-24(20-23)38-6)14-18-34(19-15-30)29-31-16-9-17-32-29/h7-13,16-17,20-22H,14-15,18-19H2,1-6H3
InChIKeySZWOPUDSMVTWCO-UHFFFAOYSA-N
XLogP5.05
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
CID 46202247
CID 172700372
CID 172700372
N,N-diethyl-4-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidin-4-yl]benzamide
CID 22729931
4-chloro-N-[[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidin-4-yl]sulfamoyl]benzamide
CID 23161173
[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid
CID 54067592
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
CID 59709054
4-phenyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 22240919
N-(3-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 17453491
[1-(3-methoxyphenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 53016820
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595828
1-(3-methoxyphenyl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65016675
N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
CID 23161186

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]-N-methylsulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate (CID 46201910) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate is COc1cccc(C2(C(=O)N(C)S(=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]-N-methylsulfamate?
The InChIKey is SZWOPUDSMVTWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-21(2)25-12-8-13-26(22(3)4)27(25)39-40(36,37)33(5)28(35)30(23-10-7-11-24(20-23)38-6)14-18-34(19-15-30)29-31-16-9-17-32-29/h7-13,16-17,20-22H,14-15,18-19H2,1-6H3.
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate has a molecular weight of 566.72 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 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]-N-methylsulfamate is sourced from PubChem (CID 46201910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).