tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate

C16H23N3O5S — CID 170555032

IUPACtert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate
SMILESCc1ccccc1S(=O)(=O)NN=CC1(NC(=O)OC(C)(C)C)COC1
InChIInChI=1S/C16H23N3O5S/c1-12-7-5-6-8-13(12)25(21,22)19-17-9-16(10-23-11-16)18-14(20)24-15(2,3)4/h5-9,19H,10-11H2,1-4H3,(H,18,20)
InChIKeyUXGFPZQTRSRGQN-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.55
Rot. Bonds5

About tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate

tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate (PubChem CID 170555032) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate
PubChem CID170555032
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Nametert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate
SMILESCc1ccccc1S(=O)(=O)NN=CC1(NC(=O)OC(C)(C)C)COC1
InChIInChI=1S/C16H23N3O5S/c1-12-7-5-6-8-13(12)25(21,22)19-17-9-16(10-23-11-16)18-14(20)24-15(2,3)4/h5-9,19H,10-11H2,1-4H3,(H,18,20)
InChIKeyUXGFPZQTRSRGQN-UHFFFAOYSA-N
XLogP1.55
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
tert-butyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 9074489
tert-butyl N-[3-[[(2-nitrosophenyl)sulfonylamino]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 170112937
(2-methylphenyl)sulfonylurea
CID 20975378
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
CID 135742613
tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
CID 158419863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate (CID 170555032) is tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate is Cc1ccccc1S(=O)(=O)NN=CC1(NC(=O)OC(C)(C)C)COC1.
What is the InChIKey of tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate?
The InChIKey is UXGFPZQTRSRGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-12-7-5-6-8-13(12)25(21,22)19-17-9-16(10-23-11-16)18-14(20)24-15(2,3)4/h5-9,19H,10-11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate?
tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate has a molecular weight of 369.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2-methylphenyl)sulfonylhydrazinylidene]methyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 170555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).