2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid

C23H21NO5S — CID 515153

IUPAC2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-16(17-6-3-2-4-7-17)24-23(27)20-9-5-8-19(14-20)18-10-12-21(13-11-18)30(28,29)15-22(25)26/h2-14,16H,15H2,1H3,(H,24,27)(H,25,26)/t16-/m1/s1
InChIKeyPIOOGZRVKAYOEW-MRXNPFEDSA-N
MW423.49 g/mol
LogP3.70
Rot. Bonds7

About 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515153) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515153
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-16(17-6-3-2-4-7-17)24-23(27)20-9-5-8-19(14-20)18-10-12-21(13-11-18)30(28,29)15-22(25)26/h2-14,16H,15H2,1H3,(H,24,27)(H,25,26)/t16-/m1/s1
InChIKeyPIOOGZRVKAYOEW-MRXNPFEDSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(Benzoylamino)ethyl]-N-(Biphenyl-4-Ylsulfonyl)-D-Valine
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N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-4-methanesulfonyl-benzamide
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CID 4877182
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CID 4879344
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N-cyclohexyl-4-methanesulfonylbenzamide
CID 2456779
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfonylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
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3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid (CID 515153) is 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid is C[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is PIOOGZRVKAYOEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-16(17-6-3-2-4-7-17)24-23(27)20-9-5-8-19(14-20)18-10-12-21(13-11-18)30(28,29)15-22(25)26/h2-14,16H,15H2,1H3,(H,24,27)(H,25,26)/t16-/m1/s1.
What are the key properties of 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 423.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).