2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane

C36H38BrClN4O3SSi — CID 22710289

IUPAC2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(Br)cn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38BrClN4O3SSi/c1-36(2,3)47(33-10-6-4-7-11-33,34-12-8-5-9-13-34)45-21-18-31-26-41(19-20-42(31)35-39-24-29(37)25-40-35)46(43,44)32-17-15-27-22-30(38)16-14-28(27)23-32/h4-17,22-25,31H,18-21,26H2,1-3H3
InChIKeyOUKJOQUGFYJNLV-UHFFFAOYSA-N
MW750.24 g/mol
LogP6.89
Rot. Bonds9

About 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane

2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 22710289) has the molecular formula C36H38BrClN4O3SSi and a molecular weight of 750.24 g/mol. Its IUPAC name is 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane
PubChem CID22710289
Molecular FormulaC36H38BrClN4O3SSi
Molecular Weight750.24 g/mol
Exact Mass748.13
IUPAC Name2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(Br)cn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38BrClN4O3SSi/c1-36(2,3)47(33-10-6-4-7-11-33,34-12-8-5-9-13-34)45-21-18-31-26-41(19-20-42(31)35-39-24-29(37)25-40-35)46(43,44)32-17-15-27-22-30(38)16-14-28(27)23-32/h4-17,22-25,31H,18-21,26H2,1-3H3
InChIKeyOUKJOQUGFYJNLV-UHFFFAOYSA-N
XLogP6.89
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.24
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]methoxy]-diphenylsilane
CID 22710167
(5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
CID 139831497
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-cyanoethyl)piperazine-1-carboxylate
CID 22710704
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl N-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]carbamate
CID 22727220
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
CID 39660614
ethyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-2-carboxylate;hydrochloride
CID 22710075
2-[4-[2-(4-bromo-2-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 91800460
1-[1-(6-bromonaphthalen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 120709764
N-methyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119963029

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane?
The IUPAC name of 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane (CID 22710289) is 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCCC1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ncc(Br)cn1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane?
The InChIKey is OUKJOQUGFYJNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38BrClN4O3SSi/c1-36(2,3)47(33-10-6-4-7-11-33,34-12-8-5-9-13-34)45-21-18-31-26-41(19-20-42(31)35-39-24-29(37)25-40-35)46(43,44)32-17-15-27-22-30(38)16-14-28(27)23-32/h4-17,22-25,31H,18-21,26H2,1-3H3.
What are the key properties of 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane?
2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 750.24 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromopyrimidin-2-yl)-4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-2-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 22710289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).