(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C22H23N3O6S — CID 34792752

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H23N3O6S/c26-22(31-16-17-4-6-18(7-5-17)25-12-2-10-23-25)3-1-11-24-32(27,28)19-8-9-20-21(15-19)30-14-13-29-20/h2,4-10,12,15,24H,1,3,11,13-14,16H2
InChIKeyPORBXMVEKJXYRI-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.45
Rot. Bonds9

About (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 34792752) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID34792752
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H23N3O6S/c26-22(31-16-17-4-6-18(7-5-17)25-12-2-10-23-25)3-1-11-24-32(27,28)19-8-9-20-21(15-19)30-14-13-29-20/h2,4-10,12,15,24H,1,3,11,13-14,16H2
InChIKeyPORBXMVEKJXYRI-UHFFFAOYSA-N
XLogP2.45
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55403187
(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
(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605961
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 34792752) is (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is PORBXMVEKJXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c26-22(31-16-17-4-6-18(7-5-17)25-12-2-10-23-25)3-1-11-24-32(27,28)19-8-9-20-21(15-19)30-14-13-29-20/h2,4-10,12,15,24H,1,3,11,13-14,16H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 457.51 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 34792752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).