methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate

C16H22N2O4S — CID 6510241

IUPACmethyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate
SMILESCCCCN1CCC/C1=N/S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H22N2O4S/c1-3-4-11-18-12-5-6-15(18)17-23(20,21)14-9-7-13(8-10-14)16(19)22-2/h7-10H,3-6,11-12H2,1-2H3/b17-15-
InChIKeyBHRCXEJEISUWAX-ICFOKQHNSA-N
MW338.43 g/mol
LogP2.46
Rot. Bonds6

About methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate

methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate (PubChem CID 6510241) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate
PubChem CID6510241
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate
SMILESCCCCN1CCC/C1=N/S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H22N2O4S/c1-3-4-11-18-12-5-6-15(18)17-23(20,21)14-9-7-13(8-10-14)16(19)22-2/h7-10H,3-6,11-12H2,1-2H3/b17-15-
InChIKeyBHRCXEJEISUWAX-ICFOKQHNSA-N
XLogP2.46
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate
CID 6449665
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate
CID 90567755
hexane;methyl 4-methylbenzoate
CID 143689226
(1Z)-2-fluoro-N-(4-methoxycarbonylphenyl)sulfonylethanimidate
CID 172539620
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate?
The IUPAC name of methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate (CID 6510241) is methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate is CCCCN1CCC/C1=N/S(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate?
The InChIKey is BHRCXEJEISUWAX-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-4-11-18-12-5-6-15(18)17-23(20,21)14-9-7-13(8-10-14)16(19)22-2/h7-10H,3-6,11-12H2,1-2H3/b17-15-.
What are the key properties of methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate?
methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate has a molecular weight of 338.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate is sourced from PubChem (CID 6510241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).