tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate

C18H27N3O4S — CID 172552285

IUPACtert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate
SMILESCc1ccc(S(=O)(=O)N/N=C2/CCC(N(C)C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27N3O4S/c1-13-6-10-16(11-7-13)26(23,24)20-19-14-8-9-15(12-14)21(5)17(22)25-18(2,3)4/h6-7,10-11,15,20H,8-9,12H2,1-5H3/b19-14-
InChIKeyYDMMQJDIMLVRDI-RGEXLXHISA-N
MW381.50 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate

tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate (PubChem CID 172552285) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate
PubChem CID172552285
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate
SMILESCc1ccc(S(=O)(=O)N/N=C2/CCC(N(C)C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H27N3O4S/c1-13-6-10-16(11-7-13)26(23,24)20-19-14-8-9-15(12-14)21(5)17(22)25-18(2,3)4/h6-7,10-11,15,20H,8-9,12H2,1-5H3/b19-14-
InChIKeyYDMMQJDIMLVRDI-RGEXLXHISA-N
XLogP3.05
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.05
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 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
4-tert-butyl-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]benzenesulfonamide
CID 27511993
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenyl]-N-methylcarbamate
CID 169373025
tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 59235831
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5468231
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate (CID 172552285) is tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate is Cc1ccc(S(=O)(=O)N/N=C2/CCC(N(C)C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate?
The InChIKey is YDMMQJDIMLVRDI-RGEXLXHISA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-13-6-10-16(11-7-13)26(23,24)20-19-14-8-9-15(12-14)21(5)17(22)25-18(2,3)4/h6-7,10-11,15,20H,8-9,12H2,1-5H3/b19-14-.
What are the key properties of tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate?
tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate has a molecular weight of 381.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate is sourced from PubChem (CID 172552285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).