[2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate

C29H35BrN4O5S — CID 46201909

IUPAC[2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncc(Br)cn3)CC2)c1
InChIInChI=1S/C29H35BrN4O5S/c1-19(2)24-10-7-11-25(20(3)4)26(24)39-40(36,37)33-27(35)29(21-8-6-9-23(16-21)38-5)12-14-34(15-13-29)28-31-17-22(30)18-32-28/h6-11,16-20H,12-15H2,1-5H3,(H,33,35)
InChIKeyMGWSCLURDWBGKM-UHFFFAOYSA-N
MW631.59 g/mol
LogP5.47
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate (PubChem CID 46201909) has the molecular formula C29H35BrN4O5S and a molecular weight of 631.59 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
PubChem CID46201909
Molecular FormulaC29H35BrN4O5S
Molecular Weight631.59 g/mol
Exact Mass630.15
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncc(Br)cn3)CC2)c1
InChIInChI=1S/C29H35BrN4O5S/c1-19(2)24-10-7-11-25(20(3)4)26(24)39-40(36,37)33-27(35)29(21-8-6-9-23(16-21)38-5)12-14-34(15-13-29)28-31-17-22(30)18-32-28/h6-11,16-20H,12-15H2,1-5H3,(H,33,35)
InChIKeyMGWSCLURDWBGKM-UHFFFAOYSA-N
XLogP5.47
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-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 46202577
CID 46202577
CID 46202576
CID 46202576
CID 46206803
CID 46206803
CID 46206801
CID 46206801
CID 46201907
CID 46201907
CID 46201908
CID 46201908
CID 46201910
CID 46201910
CID 46202244
CID 46202244
CID 46202246
CID 46202246
CID 46201911
CID 46201911
CID 46202245
CID 46202245
CID 46202247
CID 46202247

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate (CID 46201909) is [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate is COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncc(Br)cn3)CC2)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
The InChIKey is MGWSCLURDWBGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O5S/c1-19(2)24-10-7-11-25(20(3)4)26(24)39-40(36,37)33-27(35)29(21-8-6-9-23(16-21)38-5)12-14-34(15-13-29)28-31-17-22(30)18-32-28/h6-11,16-20H,12-15H2,1-5H3,(H,33,35).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate has a molecular weight of 631.59 g/mol, XLogP of 5.47, 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-[1-(5-bromopyrimidin-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46201909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).