[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate

C34H29N3O5S — CID 156789480

IUPAC[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(c2ccccc2)c2oc3ccccc3c2NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C34H29N3O5S/c1-22-18-20-27(21-19-22)43(39,40)36-32-28-16-10-11-17-29(28)42-33(32)31(25-12-6-4-7-13-25)30-23(2)35-37(34(30)41-24(3)38)26-14-8-5-9-15-26/h4-21,31,36H,1-3H3
InChIKeyZPXIDKJHAMANHS-UHFFFAOYSA-N
MW591.69 g/mol
LogP7.14
Rot. Bonds8

About [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate

[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate (PubChem CID 156789480) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate
PubChem CID156789480
Molecular FormulaC34H29N3O5S
Molecular Weight591.69 g/mol
Exact Mass591.18
IUPAC Name[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(c2ccccc2)c2oc3ccccc3c2NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C34H29N3O5S/c1-22-18-20-27(21-19-22)43(39,40)36-32-28-16-10-11-17-29(28)42-33(32)31(25-12-6-4-7-13-25)30-23(2)35-37(34(30)41-24(3)38)26-14-8-5-9-15-26/h4-21,31,36H,1-3H3
InChIKeyZPXIDKJHAMANHS-UHFFFAOYSA-N
XLogP7.14
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate (CID 156789480) is [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c(C(c2ccccc2)c2oc3ccccc3c2NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate?
The InChIKey is ZPXIDKJHAMANHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-22-18-20-27(21-19-22)43(39,40)36-32-28-16-10-11-17-29(28)42-33(32)31(25-12-6-4-7-13-25)30-23(2)35-37(34(30)41-24(3)38)26-14-8-5-9-15-26/h4-21,31,36H,1-3H3.
What are the key properties of [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate?
[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate has a molecular weight of 591.69 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 156789480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).