2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid

C21H16N2O5S — CID 68507305

IUPAC2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
SMILESN#Cc1ccc(CC(C(=O)O)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H16N2O5S/c22-13-15-7-5-14(6-8-15)11-19(21(25)26)20(24)23-29(27,28)18-10-9-16-3-1-2-4-17(16)12-18/h1-10,12,19H,11H2,(H,23,24)(H,25,26)
InChIKeyFRQCRMSUFSLPTQ-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.46
Rot. Bonds6

About 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid

2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid (PubChem CID 68507305) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
PubChem CID68507305
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
SMILESN#Cc1ccc(CC(C(=O)O)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H16N2O5S/c22-13-15-7-5-14(6-8-15)11-19(21(25)26)20(24)23-29(27,28)18-10-9-16-3-1-2-4-17(16)12-18/h1-10,12,19H,11H2,(H,23,24)(H,25,26)
InChIKeyFRQCRMSUFSLPTQ-UHFFFAOYSA-N
XLogP2.46
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 68510403
CID 68510403
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
CID 68512012
(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 70246960
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19608647
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
CID 67912511
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-ethyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 54212480
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid (CID 68507305) is 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid is N#Cc1ccc(CC(C(=O)O)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?
The InChIKey is FRQCRMSUFSLPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c22-13-15-7-5-14(6-8-15)11-19(21(25)26)20(24)23-29(27,28)18-10-9-16-3-1-2-4-17(16)12-18/h1-10,12,19H,11H2,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid has a molecular weight of 408.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid is sourced from PubChem (CID 68507305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).