2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid

C15H23NO4S — CID 62817138

IUPAC2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-6-16(15(4,5)14(17)18)21(19,20)13-9-7-12(8-10-13)11(2)3/h7-11H,6H2,1-5H3,(H,17,18)
InChIKeyNEBYWJNVMZYVFX-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.68
Rot. Bonds6

About 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid

2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62817138) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62817138
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-6-16(15(4,5)14(17)18)21(19,20)13-9-7-12(8-10-13)11(2)3/h7-11H,6H2,1-5H3,(H,17,18)
InChIKeyNEBYWJNVMZYVFX-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid (CID 62817138) is 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is NEBYWJNVMZYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-16(15(4,5)14(17)18)21(19,20)13-9-7-12(8-10-13)11(2)3/h7-11H,6H2,1-5H3,(H,17,18).
What are the key properties of 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid?
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).