ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate

C25H23N3O4S — CID 91115352

IUPACethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(-n2cnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-32-25(29)27-33(30,31)24-14-9-18(2)15-22(24)19-10-12-21(13-11-19)28-16-23(26-17-28)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3,(H,27,29)
InChIKeySFTFCENPWDTRAU-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.95
Rot. Bonds6

About ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate

ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate (PubChem CID 91115352) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate
PubChem CID91115352
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(-n2cnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-32-25(29)27-33(30,31)24-14-9-18(2)15-22(24)19-10-12-21(13-11-19)28-16-23(26-17-28)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3,(H,27,29)
InChIKeySFTFCENPWDTRAU-UHFFFAOYSA-N
XLogP4.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate (CID 91115352) is ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(-n2cnc(-c3ccccc3)c2)cc1.
What is the InChIKey of ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate?
The InChIKey is SFTFCENPWDTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-32-25(29)27-33(30,31)24-14-9-18(2)15-22(24)19-10-12-21(13-11-19)28-16-23(26-17-28)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3,(H,27,29).
What are the key properties of ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate?
ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate has a molecular weight of 461.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-2-[4-(4-phenylimidazol-1-yl)phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 91115352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).