2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid

C15H21NO4S — CID 78915809

IUPAC2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H21NO4S/c1-6-7-16(9-14(17)18)21(19,20)15-12(4)10(2)8-11(3)13(15)5/h6,8H,1,7,9H2,2-5H3,(H,17,18)
InChIKeyJXIKHLVUVWMSHK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.18
Rot. Bonds6

About 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid

2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid (PubChem CID 78915809) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
PubChem CID78915809
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H21NO4S/c1-6-7-16(9-14(17)18)21(19,20)15-12(4)10(2)8-11(3)13(15)5/h6,8H,1,7,9H2,2-5H3,(H,17,18)
InChIKeyJXIKHLVUVWMSHK-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid (CID 78915809) is 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid?
The InChIKey is JXIKHLVUVWMSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-6-7-16(9-14(17)18)21(19,20)15-12(4)10(2)8-11(3)13(15)5/h6,8H,1,7,9H2,2-5H3,(H,17,18).
What are the key properties of 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid?
2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid has a molecular weight of 311.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 78915809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).