tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate

C18H25N3O4S — CID 168861677

IUPACtert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCc1ccc(S(=O)(=O)NN=CC23CC(NC(=O)OC(C)(C)C)(C2)C3)cc1
InChIInChI=1S/C18H25N3O4S/c1-13-5-7-14(8-6-13)26(23,24)21-19-12-17-9-18(10-17,11-17)20-15(22)25-16(2,3)4/h5-8,12,21H,9-11H2,1-4H3,(H,20,22)
InChIKeyVYZXSUXLKXQBSE-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 168861677) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID168861677
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCc1ccc(S(=O)(=O)NN=CC23CC(NC(=O)OC(C)(C)C)(C2)C3)cc1
InChIInChI=1S/C18H25N3O4S/c1-13-5-7-14(8-6-13)26(23,24)21-19-12-17-9-18(10-17,11-17)20-15(22)25-16(2,3)4/h5-8,12,21H,9-11H2,1-4H3,(H,20,22)
InChIKeyVYZXSUXLKXQBSE-UHFFFAOYSA-N
XLogP2.71
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 177092415
methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 164574195
N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
CID 172865741
tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate
CID 170555032
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
4-methyl-N-[(E)-(1-trimethylsilylcyclopropyl)methylideneamino]benzenesulfonamide
CID 10781288
4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide
CID 170713390
6-(4-methylphenyl)sulfonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-carboxylic acid
CID 89158731
ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 69286792
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11755003
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]methyl 4-(trifluoromethyl)benzenesulfonate
CID 134330597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 168861677) is tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate is Cc1ccc(S(=O)(=O)NN=CC23CC(NC(=O)OC(C)(C)C)(C2)C3)cc1.
What is the InChIKey of tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is VYZXSUXLKXQBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13-5-7-14(8-6-13)26(23,24)21-19-12-17-9-18(10-17,11-17)20-15(22)25-16(2,3)4/h5-8,12,21H,9-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 379.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 168861677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).