2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid

C17H16Cl3NO4S — CID 100820120

IUPAC2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
SMILESCCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H16Cl3NO4S/c1-2-3-8-21(15-7-5-4-6-11(15)17(22)23)26(24,25)16-10-13(19)12(18)9-14(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,22,23)
InChIKeyJOPWJQNBGRJXHU-UHFFFAOYSA-N
MW436.74 g/mol
LogP5.34
Rot. Bonds7

About 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid

2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid (PubChem CID 100820120) has the molecular formula C17H16Cl3NO4S and a molecular weight of 436.74 g/mol. Its IUPAC name is 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
PubChem CID100820120
Molecular FormulaC17H16Cl3NO4S
Molecular Weight436.74 g/mol
Exact Mass434.99
IUPAC Name2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
SMILESCCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H16Cl3NO4S/c1-2-3-8-21(15-7-5-4-6-11(15)17(22)23)26(24,25)16-10-13(19)12(18)9-14(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,22,23)
InChIKeyJOPWJQNBGRJXHU-UHFFFAOYSA-N
XLogP5.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid (CID 100820120) is 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid is CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
The InChIKey is JOPWJQNBGRJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO4S/c1-2-3-8-21(15-7-5-4-6-11(15)17(22)23)26(24,25)16-10-13(19)12(18)9-14(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,22,23).
What are the key properties of 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid?
2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid has a molecular weight of 436.74 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 100820120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).