tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate

C19H20ClNO5S — CID 57200239

IUPACtert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ccccc1S(=O)(=O)N(Cl)c1ccccc1
InChIInChI=1S/C19H20ClNO5S/c1-19(2,3)26-18(23)13-16(22)15-11-7-8-12-17(15)27(24,25)21(20)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
InChIKeyPHRSSSFKDBIATM-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate

tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate (PubChem CID 57200239) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate
PubChem CID57200239
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Nametert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ccccc1S(=O)(=O)N(Cl)c1ccccc1
InChIInChI=1S/C19H20ClNO5S/c1-19(2,3)26-18(23)13-16(22)15-11-7-8-12-17(15)27(24,25)21(20)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
InChIKeyPHRSSSFKDBIATM-UHFFFAOYSA-N
XLogP3.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate (CID 57200239) is tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1ccccc1S(=O)(=O)N(Cl)c1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate?
The InChIKey is PHRSSSFKDBIATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-19(2,3)26-18(23)13-16(22)15-11-7-8-12-17(15)27(24,25)21(20)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate?
tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate has a molecular weight of 409.89 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[chloro(phenyl)sulfamoyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 57200239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).