tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate

C26H32N4O5S — CID 167474178

IUPACtert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate
SMILESCN1CCN(S(=O)(=O)c2ccc(COc3ccc(-c4cn(C(=O)OC(C)(C)C)cn4)cc3)cc2)CC1
InChIInChI=1S/C26H32N4O5S/c1-26(2,3)35-25(31)29-17-24(27-19-29)21-7-9-22(10-8-21)34-18-20-5-11-23(12-6-20)36(32,33)30-15-13-28(4)14-16-30/h5-12,17,19H,13-16,18H2,1-4H3
InChIKeyOCQIFBRUDXHFDY-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate

tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate (PubChem CID 167474178) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate
PubChem CID167474178
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Nametert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate
SMILESCN1CCN(S(=O)(=O)c2ccc(COc3ccc(-c4cn(C(=O)OC(C)(C)C)cn4)cc3)cc2)CC1
InChIInChI=1S/C26H32N4O5S/c1-26(2,3)35-25(31)29-17-24(27-19-29)21-7-9-22(10-8-21)34-18-20-5-11-23(12-6-20)36(32,33)30-15-13-28(4)14-16-30/h5-12,17,19H,13-16,18H2,1-4H3
InChIKeyOCQIFBRUDXHFDY-UHFFFAOYSA-N
XLogP3.85
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 167474074
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CID 167473977
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[(4-methylsulfonylphenyl)methyl]imidazole-1-carboxamide
CID 167474264
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4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]imidazole-1-carboxamide
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tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
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tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
4-[4-[(4-iodophenoxy)methyl]phenyl]sulfonylmorpholine
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6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]imidazo[1,2-a]pyrazine
CID 141381347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate (CID 167474178) is tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate is CN1CCN(S(=O)(=O)c2ccc(COc3ccc(-c4cn(C(=O)OC(C)(C)C)cn4)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate?
The InChIKey is OCQIFBRUDXHFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-26(2,3)35-25(31)29-17-24(27-19-29)21-7-9-22(10-8-21)34-18-20-5-11-23(12-6-20)36(32,33)30-15-13-28(4)14-16-30/h5-12,17,19H,13-16,18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate?
tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 167474178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).