methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate

C15H18N2O4S — CID 164574195

IUPACmethyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C=NNS(=O)(=O)c3ccc(C)cc3)(C1)C2
InChIInChI=1S/C15H18N2O4S/c1-11-3-5-12(6-4-11)22(19,20)17-16-10-14-7-15(8-14,9-14)13(18)21-2/h3-6,10,17H,7-9H2,1-2H3
InChIKeyRZXDAFKUURQQMF-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.60
Rot. Bonds5

About methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 164574195) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID164574195
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Namemethyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C=NNS(=O)(=O)c3ccc(C)cc3)(C1)C2
InChIInChI=1S/C15H18N2O4S/c1-11-3-5-12(6-4-11)22(19,20)17-16-10-14-7-15(8-14,9-14)13(18)21-2/h3-6,10,17H,7-9H2,1-2H3
InChIKeyRZXDAFKUURQQMF-UHFFFAOYSA-N
XLogP1.60
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
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
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
CID 172865741
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
[(4-methylphenyl)sulfonylhydrazinylidene]methanesulfinic acid
CID 162411258
4-methyl-N-[(Z)-3-methylbut-2-enylideneamino]benzenesulfonamide
CID 101106192
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
2-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]benzoic acid
CID 74699055
methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 150761246

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 164574195) is methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C=NNS(=O)(=O)c3ccc(C)cc3)(C1)C2.
What is the InChIKey of methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is RZXDAFKUURQQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-11-3-5-12(6-4-11)22(19,20)17-16-10-14-7-15(8-14,9-14)13(18)21-2/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 164574195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).