tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate

C18H25N3O4S — CID 164710501

IUPACtert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)NN=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C18H25N3O4S/c1-13-5-7-15(8-6-13)26(23,24)20-19-14-9-18(10-14)11-21(12-18)16(22)25-17(2,3)4/h5-8,20H,9-12H2,1-4H3
InChIKeyRTLWQRSZNBBVAH-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 164710501) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID164710501
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1ccc(S(=O)(=O)NN=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C18H25N3O4S/c1-13-5-7-15(8-6-13)26(23,24)20-19-14-9-18(10-14)11-21(12-18)16(22)25-17(2,3)4/h5-8,20H,9-12H2,1-4H3
InChIKeyRTLWQRSZNBBVAH-UHFFFAOYSA-N
XLogP2.66
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.66
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 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 6-(dimethylhydrazinylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168975531
tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate
CID 172552285
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
tert-butyl (3aS,4S,6aR)-5-methylidene-4-[(4-methylphenyl)sulfonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11069233
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
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 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate (CID 164710501) is tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1ccc(S(=O)(=O)NN=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is RTLWQRSZNBBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13-5-7-15(8-6-13)26(23,24)20-19-14-9-18(10-14)11-21(12-18)16(22)25-17(2,3)4/h5-8,20H,9-12H2,1-4H3.
What are the key properties of tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 164710501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).