(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

C26H21N3O5S — CID 24577146

IUPAC(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCc1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5S/c30-25(28-19-10-11-22-23(12-19)34-17-33-22)16-35-24-9-5-4-8-21(24)26(31)32-15-18-13-27-29(14-18)20-6-2-1-3-7-20/h1-14H,15-17H2,(H,28,30)
InChIKeyVZXYYEXYUQECFF-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.69
Rot. Bonds8

About (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 24577146) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID24577146
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCc1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O5S/c30-25(28-19-10-11-22-23(12-19)34-17-33-22)16-35-24-9-5-4-8-21(24)26(31)32-15-18-13-27-29(14-18)20-6-2-1-3-7-20/h1-14H,15-17H2,(H,28,30)
InChIKeyVZXYYEXYUQECFF-UHFFFAOYSA-N
XLogP4.69
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 42106704
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 16507363
N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
CID 120506749
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 2472291
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935

Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (CID 24577146) is (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCc1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is VZXYYEXYUQECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c30-25(28-19-10-11-22-23(12-19)34-17-33-22)16-35-24-9-5-4-8-21(24)26(31)32-15-18-13-27-29(14-18)20-6-2-1-3-7-20/h1-14H,15-17H2,(H,28,30).
What are the key properties of (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 487.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 24577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).