(2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate

C15H12Cl4N2O4S — CID 122195071

IUPAC(2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESO=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl4N2O4S/c16-5-6-20-15(22)21-9-1-3-10(4-2-9)26(23,24)25-14-8-12(18)11(17)7-13(14)19/h1-4,7-8H,5-6H2,(H2,20,21,22)
InChIKeyGTLRRPLBHAZYJG-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.77
Rot. Bonds6

About (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate

(2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate (PubChem CID 122195071) has the molecular formula C15H12Cl4N2O4S and a molecular weight of 458.15 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
PubChem CID122195071
Molecular FormulaC15H12Cl4N2O4S
Molecular Weight458.15 g/mol
Exact Mass455.93
IUPAC Name(2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESO=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H12Cl4N2O4S/c16-5-6-20-15(22)21-9-1-3-10(4-2-9)26(23,24)25-14-8-12(18)11(17)7-13(14)19/h1-4,7-8H,5-6H2,(H2,20,21,22)
InChIKeyGTLRRPLBHAZYJG-UHFFFAOYSA-N
XLogP4.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The IUPAC name of (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate (CID 122195071) is (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The canonical SMILES for (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate is O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The InChIKey is GTLRRPLBHAZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N2O4S/c16-5-6-20-15(22)21-9-1-3-10(4-2-9)26(23,24)25-14-8-12(18)11(17)7-13(14)19/h1-4,7-8H,5-6H2,(H2,20,21,22).
What are the key properties of (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
(2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate has a molecular weight of 458.15 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 122195071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).