(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate

C16H17ClN2O5S — CID 123188393

IUPAC(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate
SMILESO=C(NCCCl)NCc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C16H17ClN2O5S/c17-9-10-18-16(21)19-11-12-1-7-15(8-2-12)25(22,23)24-14-5-3-13(20)4-6-14/h1-8,20H,9-11H2,(H2,18,19,21)
InChIKeyRRNMNVVZHMMFJZ-UHFFFAOYSA-N
MW384.84 g/mol
LogP2.20
Rot. Bonds7

About (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate

(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate (PubChem CID 123188393) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate
PubChem CID123188393
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC Name(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate
SMILESO=C(NCCCl)NCc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1
InChIInChI=1S/C16H17ClN2O5S/c17-9-10-18-16(21)19-11-12-1-7-15(8-2-12)25(22,23)24-14-5-3-13(20)4-6-14/h1-8,20H,9-11H2,(H2,18,19,21)
InChIKeyRRNMNVVZHMMFJZ-UHFFFAOYSA-N
XLogP2.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate?
The IUPAC name of (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate (CID 123188393) is (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate.
What is the SMILES notation for (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate?
The canonical SMILES for (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate is O=C(NCCCl)NCc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1.
What is the InChIKey of (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate?
The InChIKey is RRNMNVVZHMMFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S/c17-9-10-18-16(21)19-11-12-1-7-15(8-2-12)25(22,23)24-14-5-3-13(20)4-6-14/h1-8,20H,9-11H2,(H2,18,19,21).
What are the key properties of (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate?
(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate has a molecular weight of 384.84 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate is sourced from PubChem (CID 123188393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).