2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid

C17H16ClFN2O5S — CID 23645817

IUPAC2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O5S/c1-11(16(22)23)21(10-12-4-2-3-5-15(12)18)17(24)20-27(25,26)14-8-6-13(19)7-9-14/h2-9,11H,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyCNJNHNFUHQQPCI-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.85
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid

2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid (PubChem CID 23645817) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid
PubChem CID23645817
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O5S/c1-11(16(22)23)21(10-12-4-2-3-5-15(12)18)17(24)20-27(25,26)14-8-6-13(19)7-9-14/h2-9,11H,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyCNJNHNFUHQQPCI-UHFFFAOYSA-N
XLogP2.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
CID 101074343
(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 11090819
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132740851
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100672233
2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
CID 23645754
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689814
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689803
N-[(2-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfonylamino]-N-methylbenzamide
CID 26594107
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147949
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103304
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132946647

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid (CID 23645817) is 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid?
The InChIKey is CNJNHNFUHQQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-11(16(22)23)21(10-12-4-2-3-5-15(12)18)17(24)20-27(25,26)14-8-6-13(19)7-9-14/h2-9,11H,10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid?
2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid has a molecular weight of 414.84 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 23645817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).