2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid

C16H21Cl2NO5S — CID 54293246

IUPAC2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid
SMILESCS(=O)(=O)N(CC=Cc1cc(Cl)cc(Cl)c1)CCCCOCC(=O)O
InChIInChI=1S/C16H21Cl2NO5S/c1-25(22,23)19(6-2-3-8-24-12-16(20)21)7-4-5-13-9-14(17)11-15(18)10-13/h4-5,9-11H,2-3,6-8,12H2,1H3,(H,20,21)
InChIKeyRYZSVMXQSKDWKW-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.15
Rot. Bonds11

About 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid

2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid (PubChem CID 54293246) has the molecular formula C16H21Cl2NO5S and a molecular weight of 410.32 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid
PubChem CID54293246
Molecular FormulaC16H21Cl2NO5S
Molecular Weight410.32 g/mol
Exact Mass409.05
IUPAC Name2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid
SMILESCS(=O)(=O)N(CC=Cc1cc(Cl)cc(Cl)c1)CCCCOCC(=O)O
InChIInChI=1S/C16H21Cl2NO5S/c1-25(22,23)19(6-2-3-8-24-12-16(20)21)7-4-5-13-9-14(17)11-15(18)10-13/h4-5,9-11H,2-3,6-8,12H2,1H3,(H,20,21)
InChIKeyRYZSVMXQSKDWKW-UHFFFAOYSA-N
XLogP3.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid?
The IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid (CID 54293246) is 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid is CS(=O)(=O)N(CC=Cc1cc(Cl)cc(Cl)c1)CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid?
The InChIKey is RYZSVMXQSKDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO5S/c1-25(22,23)19(6-2-3-8-24-12-16(20)21)7-4-5-13-9-14(17)11-15(18)10-13/h4-5,9-11H,2-3,6-8,12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid?
2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid has a molecular weight of 410.32 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid is sourced from PubChem (CID 54293246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).