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

C18H19ClN2O5S — CID 23645819

IUPAC2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)N(Cc2ccccc2Cl)C(C)C(=O)O)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-12-7-9-15(10-8-12)27(25,26)20-18(24)21(13(2)17(22)23)11-14-5-3-4-6-16(14)19/h3-10,13H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyZTOAVTXSEHZSQS-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.02
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid (PubChem CID 23645819) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid
PubChem CID23645819
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)N(Cc2ccccc2Cl)C(C)C(=O)O)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-12-7-9-15(10-8-12)27(25,26)20-18(24)21(13(2)17(22)23)11-14-5-3-4-6-16(14)19/h3-10,13H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyZTOAVTXSEHZSQS-UHFFFAOYSA-N
XLogP3.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid (CID 23645819) is 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccccc2Cl)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid?
The InChIKey is ZTOAVTXSEHZSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12-7-9-15(10-8-12)27(25,26)20-18(24)21(13(2)17(22)23)11-14-5-3-4-6-16(14)19/h3-10,13H,11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid?
2-[(2-chlorophenyl)methyl-[(4-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid has a molecular weight of 410.88 g/mol, XLogP of 3.02, 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-methylphenyl)sulfonylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 23645819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).