(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C24H24N4O6S — CID 55403187

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C24H24N4O6S/c1-17-20(15-25)21(28(27-17)18-6-3-2-4-7-18)16-34-24(29)8-5-11-26-35(30,31)19-9-10-22-23(14-19)33-13-12-32-22/h2-4,6-7,9-10,14,26H,5,8,11-13,16H2,1H3
InChIKeyRVNOWEFOKVNCKT-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.63
Rot. Bonds9

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 55403187) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID55403187
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C24H24N4O6S/c1-17-20(15-25)21(28(27-17)18-6-3-2-4-7-18)16-34-24(29)8-5-11-26-35(30,31)19-9-10-22-23(14-19)33-13-12-32-22/h2-4,6-7,9-10,14,26H,5,8,11-13,16H2,1H3
InChIKeyRVNOWEFOKVNCKT-UHFFFAOYSA-N
XLogP2.63
TPSA132.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625973
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55449486
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 16560875
N-[2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]ethyl]benzenesulfonamide
CID 139489528
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 55403187) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is Cc1nn(-c2ccccc2)c(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is RVNOWEFOKVNCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-17-20(15-25)21(28(27-17)18-6-3-2-4-7-18)16-34-24(29)8-5-11-26-35(30,31)19-9-10-22-23(14-19)33-13-12-32-22/h2-4,6-7,9-10,14,26H,5,8,11-13,16H2,1H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 496.55 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 55403187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).