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

C18H21ClN2O7S — CID 66575970

IUPAC(3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC
InChIInChI=1S/C18H21ClN2O7S/c1-25-15-10-13(11-16(26-2)17(15)27-3)28-29(23,24)14-6-4-12(5-7-14)21-18(22)20-9-8-19/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyJGAFBKSMRAQWLA-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.84
Rot. Bonds9

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

(3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate (PubChem CID 66575970) has the molecular formula C18H21ClN2O7S and a molecular weight of 444.89 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
PubChem CID66575970
Molecular FormulaC18H21ClN2O7S
Molecular Weight444.89 g/mol
Exact Mass444.08
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC
InChIInChI=1S/C18H21ClN2O7S/c1-25-15-10-13(11-16(26-2)17(15)27-3)28-29(23,24)14-6-4-12(5-7-14)21-18(22)20-9-8-19/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyJGAFBKSMRAQWLA-UHFFFAOYSA-N
XLogP2.84
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate (CID 66575970) is (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The InChIKey is JGAFBKSMRAQWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O7S/c1-25-15-10-13(11-16(26-2)17(15)27-3)28-29(23,24)14-6-4-12(5-7-14)21-18(22)20-9-8-19/h4-7,10-11H,8-9H2,1-3H3,(H2,20,21,22).
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate has a molecular weight of 444.89 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 66575970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).