2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid

C25H23N3O5S — CID 18376174

IUPAC2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H23N3O5S/c29-25(30)19-33-23-7-4-6-21(16-23)18-27(34(31,32)24-8-2-1-3-9-24)17-20-10-12-22(13-11-20)28-15-5-14-26-28/h1-16H,17-19H2,(H,29,30)
InChIKeyBMRSLYQVLLCQIR-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.73
Rot. Bonds10

About 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid

2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 18376174) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid
PubChem CID18376174
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H23N3O5S/c29-25(30)19-33-23-7-4-6-21(16-23)18-27(34(31,32)24-8-2-1-3-9-24)17-20-10-12-22(13-11-20)28-15-5-14-26-28/h1-16H,17-19H2,(H,29,30)
InChIKeyBMRSLYQVLLCQIR-UHFFFAOYSA-N
XLogP3.73
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid (CID 18376174) is 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is BMRSLYQVLLCQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c29-25(30)19-33-23-7-4-6-21(16-23)18-27(34(31,32)24-8-2-1-3-9-24)17-20-10-12-22(13-11-20)28-15-5-14-26-28/h1-16H,17-19H2,(H,29,30).
What are the key properties of 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 477.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[benzenesulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18376174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).