tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate

C15H18N2O4S — CID 147715738

IUPACtert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-12(16-11-17)10-22(19,20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3
InChIKeyGVOZNIBNLJHYBC-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate

tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate (PubChem CID 147715738) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
PubChem CID147715738
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nametert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-12(16-11-17)10-22(19,20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3
InChIKeyGVOZNIBNLJHYBC-UHFFFAOYSA-N
XLogP2.64
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-(aminooxymethyl)imidazole-1-carboxylate;tert-butyl 4-[(1,3-dioxoisoindol-2-yl)oxymethyl]imidazole-1-carboxylate
CID 160890447
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 22838445
tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
CID 10505624
tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
CID 51355162
benzyl 4-[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutyl]imidazole-1-carboxylate
CID 173414746
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
CID 70133251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate (CID 147715738) is tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate?
The InChIKey is GVOZNIBNLJHYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-12(16-11-17)10-22(19,20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3.
What are the key properties of tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate?
tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate is sourced from PubChem (CID 147715738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).