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

C35H31N3O5S — CID 156789493

IUPAC[3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(c2cccc(C)c2)c2oc3ccccc3c2NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C35H31N3O5S/c1-22-17-19-28(20-18-22)44(40,41)37-33-29-15-8-9-16-30(29)43-34(33)32(26-12-10-11-23(2)21-26)31-24(3)36-38(35(31)42-25(4)39)27-13-6-5-7-14-27/h5-21,32,37H,1-4H3
InChIKeyCEOJSKQKWMRUGG-UHFFFAOYSA-N
MW605.72 g/mol
LogP7.45
Rot. Bonds8

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

[3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate (PubChem CID 156789493) has the molecular formula C35H31N3O5S and a molecular weight of 605.72 g/mol. Its IUPAC name is [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate
PubChem CID156789493
Molecular FormulaC35H31N3O5S
Molecular Weight605.72 g/mol
Exact Mass605.20
IUPAC Name[3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(c2cccc(C)c2)c2oc3ccccc3c2NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C35H31N3O5S/c1-22-17-19-28(20-18-22)44(40,41)37-33-29-15-8-9-16-30(29)43-34(33)32(26-12-10-11-23(2)21-26)31-24(3)36-38(35(31)42-25(4)39)27-13-6-5-7-14-27/h5-21,32,37H,1-4H3
InChIKeyCEOJSKQKWMRUGG-UHFFFAOYSA-N
XLogP7.45
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-methyl-4-[[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]-phenylmethyl]-1-phenylpyrazol-5-yl] acetate
CID 156789480
N-[2-[[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]-phenylmethyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
CID 175312869
N-[2-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
CID 155666797
N-[2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]-1-benzofuran-3-yl]-4-methylbenzenesulfonamide
CID 155666793
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]benzenesulfonamide
CID 25342658
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 99164246
4-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzenesulfonamide
CID 16579759
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzenesulfonamide
CID 972247
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 7028274
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-methoxybenzenesulfonamide
CID 51284216
N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 4848832

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate (CID 156789493) is [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c(C(c2cccc(C)c2)c2oc3ccccc3c2NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate?
The InChIKey is CEOJSKQKWMRUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5S/c1-22-17-19-28(20-18-22)44(40,41)37-33-29-15-8-9-16-30(29)43-34(33)32(26-12-10-11-23(2)21-26)31-24(3)36-38(35(31)42-25(4)39)27-13-6-5-7-14-27/h5-21,32,37H,1-4H3.
What are the key properties of [3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate?
[3-methyl-4-[(3-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate has a molecular weight of 605.72 g/mol, XLogP of 7.45, 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-methylphenyl)-[3-[(4-methylphenyl)sulfonylamino]-1-benzofuran-2-yl]methyl]-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 156789493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).