2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid

C13H17NO4S — CID 64668866

IUPAC2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid
SMILESCC(Nc1ccccc1S(C)(=O)=O)(C(=O)O)C1CC1
InChIInChI=1S/C13H17NO4S/c1-13(12(15)16,9-7-8-9)14-10-5-3-4-6-11(10)19(2,17)18/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyAJVWXUXCASSWNL-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.76
Rot. Bonds5

About 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid

2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid (PubChem CID 64668866) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid
PubChem CID64668866
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid
SMILESCC(Nc1ccccc1S(C)(=O)=O)(C(=O)O)C1CC1
InChIInChI=1S/C13H17NO4S/c1-13(12(15)16,9-7-8-9)14-10-5-3-4-6-11(10)19(2,17)18/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyAJVWXUXCASSWNL-UHFFFAOYSA-N
XLogP1.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(2-sulfamoylanilino)propanoic acid
CID 64668276
2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
CID 114598295
2-methyl-2-(2-methylsulfonylanilino)butanoic acid
CID 79798877
2-methyl-2-(2-methylsulfonylanilino)propanamide
CID 61220583
N-(4-tert-butylcyclohexyl)-2-methylsulfonylaniline
CID 43724620
2-cyclopropyl-2-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 43341336
2-(2-methylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 64816669
2-cyclopropyl-2-[(2-iodophenyl)carbamoylamino]propanoic acid
CID 61184318
2-cyclopropyl-2-(2-fluoro-4-sulfamoylanilino)propanoic acid
CID 64670271
4-(2-methylsulfonylanilino)oxolane-3-carboxylic acid
CID 66238516
2-(3-bromoanilino)-2-cyclopropylpropanoic acid
CID 60994138
2-cyclopropyl-2-[[2-(dimethylamino)phenyl]carbamoylamino]propanoic acid
CID 106760398

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid (CID 64668866) is 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid is CC(Nc1ccccc1S(C)(=O)=O)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid?
The InChIKey is AJVWXUXCASSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(12(15)16,9-7-8-9)14-10-5-3-4-6-11(10)19(2,17)18/h3-6,9,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid?
2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 64668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).