2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid

C28H25FN2O5S — CID 151329812

IUPAC2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NCc3ccccc3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN2O5S/c29-23-7-13-26(14-8-23)37(34,35)31-19-22-16-21(17-28(32)33)6-15-27(22)36-25-11-9-24(10-12-25)30-18-20-4-2-1-3-5-20/h1-16,30-31H,17-19H2,(H,32,33)
InChIKeyOIFJBKGDTDVOMA-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.34
Rot. Bonds11

About 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid

2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid (PubChem CID 151329812) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
PubChem CID151329812
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Name2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NCc3ccccc3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN2O5S/c29-23-7-13-26(14-8-23)37(34,35)31-19-22-16-21(17-28(32)33)6-15-27(22)36-25-11-9-24(10-12-25)30-18-20-4-2-1-3-5-20/h1-16,30-31H,17-19H2,(H,32,33)
InChIKeyOIFJBKGDTDVOMA-UHFFFAOYSA-N
XLogP5.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid (CID 151329812) is 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NCc3ccccc3)cc2)c(CNS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is OIFJBKGDTDVOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c29-23-7-13-26(14-8-23)37(34,35)31-19-22-16-21(17-28(32)33)6-15-27(22)36-25-11-9-24(10-12-25)30-18-20-4-2-1-3-5-20/h1-16,30-31H,17-19H2,(H,32,33).
What are the key properties of 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid?
2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 520.58 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzylamino)phenoxy]-3-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 151329812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).