2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid

C26H28N2O6S — CID 59403204

IUPAC2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid
SMILESCS(=O)(=O)NCc1cc(CC(=O)O)ccc1Oc1ccc(CC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-35(32,33)28-18-22-15-21(17-26(30)31)9-12-24(22)34-23-10-7-20(8-11-23)16-25(29)27-14-13-19-5-3-2-4-6-19/h2-12,15,28H,13-14,16-18H2,1H3,(H,27,29)(H,30,31)
InChIKeySZSFSDUCABQSLK-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.06
Rot. Bonds12

About 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid

2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid (PubChem CID 59403204) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid
PubChem CID59403204
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid
SMILESCS(=O)(=O)NCc1cc(CC(=O)O)ccc1Oc1ccc(CC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-35(32,33)28-18-22-15-21(17-26(30)31)9-12-24(22)34-23-10-7-20(8-11-23)16-25(29)27-14-13-19-5-3-2-4-6-19/h2-12,15,28H,13-14,16-18H2,1H3,(H,27,29)(H,30,31)
InChIKeySZSFSDUCABQSLK-UHFFFAOYSA-N
XLogP3.06
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
CID 59403186
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
2-naphthalen-2-yl-N-(2-phenylethyl)acetamide
CID 26913082
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
CID 69321552
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
3-(methanesulfonamido)-N-[(2-phenoxyphenyl)methyl]propanamide
CID 51097793
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid
CID 161238397
2-[4-(dimethylsulfamoyl)phenyl]-N-(2-phenylethyl)acetamide
CID 110674498
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid (CID 59403204) is 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid is CS(=O)(=O)NCc1cc(CC(=O)O)ccc1Oc1ccc(CC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid?
The InChIKey is SZSFSDUCABQSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-35(32,33)28-18-22-15-21(17-26(30)31)9-12-24(22)34-23-10-7-20(8-11-23)16-25(29)27-14-13-19-5-3-2-4-6-19/h2-12,15,28H,13-14,16-18H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid?
2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid has a molecular weight of 496.59 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamidomethyl)-4-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59403204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).