2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid

C23H21NO5S — CID 515161

IUPAC2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1ccccc1CNC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIInChI=1S/C23H21NO5S/c1-16-5-2-3-6-20(16)14-24-23(27)19-8-4-7-18(13-19)17-9-11-21(12-10-17)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyAFMMNWDNWFDNAJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.45
Rot. Bonds7

About 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515161) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515161
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1ccccc1CNC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIInChI=1S/C23H21NO5S/c1-16-5-2-3-6-20(16)14-24-23(27)19-8-4-7-18(13-19)17-9-11-21(12-10-17)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyAFMMNWDNWFDNAJ-UHFFFAOYSA-N
XLogP3.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10651030
N-Naphthalen-1-ylmethyl-4-sulfamoyl-benzamide
CID 10382616
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10507612
4-(1,3-Dioxoisoindol-2-yl)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfonylbutanoic acid
CID 44411698
4-(1,3-Dioxoisoindol-2-yl)-2-[4-(4-propan-2-ylphenyl)phenyl]sulfonylbutanoic acid
CID 44411776
N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-4-methanesulfonyl-benzamide
CID 44475368
4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4879344
2-[4-[3-[2-[[(1S)-indan-1-yl]amino]-2-oxo-ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515163
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 10793939
N-[3,3-Bis-(4-fluorophenyl)-propyl]-4-methanesulfonyl-benzamide
CID 11976771
2-methyl-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431519
4-[[benzyl(propyl)amino]methyl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
CID 141738544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid (CID 515161) is 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid is Cc1ccccc1CNC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is AFMMNWDNWFDNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-16-5-2-3-6-20(16)14-24-23(27)19-8-4-7-18(13-19)17-9-11-21(12-10-17)30(28,29)15-22(25)26/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 423.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-methylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).