2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid

C20H31Cl2NO4S — CID 150676400

IUPAC2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
SMILESO=C(O)C(Cl)CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H31Cl2NO4S/c21-17-12-14-18(15-13-17)28(26,27)23-16-10-8-6-4-2-1-3-5-7-9-11-19(22)20(24)25/h12-15,19,23H,1-11,16H2,(H,24,25)
InChIKeyJGZBZJUFSYEAGJ-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.60
Rot. Bonds16

About 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid

2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid (PubChem CID 150676400) has the molecular formula C20H31Cl2NO4S and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid.

Molecular Properties

Compound Name2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
PubChem CID150676400
Molecular FormulaC20H31Cl2NO4S
Molecular Weight452.44 g/mol
Exact Mass451.14
IUPAC Name2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
SMILESO=C(O)C(Cl)CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H31Cl2NO4S/c21-17-12-14-18(15-13-17)28(26,27)23-16-10-8-6-4-2-1-3-5-7-9-11-19(22)20(24)25/h12-15,19,23H,1-11,16H2,(H,24,25)
InChIKeyJGZBZJUFSYEAGJ-UHFFFAOYSA-N
XLogP5.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid?
The IUPAC name of 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid (CID 150676400) is 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid.
What is the SMILES notation for 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid?
The canonical SMILES for 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid is O=C(O)C(Cl)CCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid?
The InChIKey is JGZBZJUFSYEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2NO4S/c21-17-12-14-18(15-13-17)28(26,27)23-16-10-8-6-4-2-1-3-5-7-9-11-19(22)20(24)25/h12-15,19,23H,1-11,16H2,(H,24,25).
What are the key properties of 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid?
2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid has a molecular weight of 452.44 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid is sourced from PubChem (CID 150676400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).