(3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate

C15H13Cl3N2O4S — CID 122195087

IUPAC(3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESO=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C15H13Cl3N2O4S/c16-5-6-19-15(21)20-12-1-3-14(4-2-12)25(22,23)24-13-8-10(17)7-11(18)9-13/h1-4,7-9H,5-6H2,(H2,19,20,21)
InChIKeySHKQENSQEPTJEP-UHFFFAOYSA-N
MW423.71 g/mol
LogP4.12
Rot. Bonds6

About (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate

(3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate (PubChem CID 122195087) has the molecular formula C15H13Cl3N2O4S and a molecular weight of 423.71 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
PubChem CID122195087
Molecular FormulaC15H13Cl3N2O4S
Molecular Weight423.71 g/mol
Exact Mass421.97
IUPAC Name(3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESO=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C15H13Cl3N2O4S/c16-5-6-19-15(21)20-12-1-3-14(4-2-12)25(22,23)24-13-8-10(17)7-11(18)9-13/h1-4,7-9H,5-6H2,(H2,19,20,21)
InChIKeySHKQENSQEPTJEP-UHFFFAOYSA-N
XLogP4.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The IUPAC name of (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate (CID 122195087) is (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate is O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The InChIKey is SHKQENSQEPTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O4S/c16-5-6-19-15(21)20-12-1-3-14(4-2-12)25(22,23)24-13-8-10(17)7-11(18)9-13/h1-4,7-9H,5-6H2,(H2,19,20,21).
What are the key properties of (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
(3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate has a molecular weight of 423.71 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 122195087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).