tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate

C21H24ClNO6S — CID 23652393

IUPACtert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate
SMILESCOC(=O)C(Cl)(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C21H24ClNO6S/c1-20(2,3)29-18(24)15-11-13-16(14-12-15)21(22,19(25)28-5)30(26,27)23(4)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyNSCVXGYZMMBPNG-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate

tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate (PubChem CID 23652393) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate
PubChem CID23652393
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Nametert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate
SMILESCOC(=O)C(Cl)(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C21H24ClNO6S/c1-20(2,3)29-18(24)15-11-13-16(14-12-15)21(22,19(25)28-5)30(26,27)23(4)17-9-7-6-8-10-17/h6-14H,1-5H3
InChIKeyNSCVXGYZMMBPNG-UHFFFAOYSA-N
XLogP3.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate
CID 23650158
CID 162139404
CID 162139404
4-tert-butyl-N-[2-[methyl(phenyl)sulfamoyl]ethyl]benzamide
CID 110287677
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
(4-methoxycarbonylphenyl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 42464208
tert-butyl 4-(benzylamino)benzoate
CID 67130530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate?
The IUPAC name of tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate (CID 23652393) is tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate?
The canonical SMILES for tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate is COC(=O)C(Cl)(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)N(C)c1ccccc1.
What is the InChIKey of tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate?
The InChIKey is NSCVXGYZMMBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-20(2,3)29-18(24)15-11-13-16(14-12-15)21(22,19(25)28-5)30(26,27)23(4)17-9-7-6-8-10-17/h6-14H,1-5H3.
What are the key properties of tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate?
tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate has a molecular weight of 453.94 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate is sourced from PubChem (CID 23652393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).