tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate

C22H27NO6S — CID 23650158

IUPACtert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate
SMILESCOC(=O)C(C)(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C22H27NO6S/c1-21(2,3)29-19(24)16-12-14-17(15-13-16)22(4,20(25)28-6)30(26,27)23(5)18-10-8-7-9-11-18/h7-15H,1-6H3
InChIKeyDEXGBFCXDIFQPD-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.50
Rot. Bonds6

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

tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate (PubChem CID 23650158) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate
PubChem CID23650158
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Nametert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate
SMILESCOC(=O)C(C)(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C22H27NO6S/c1-21(2,3)29-19(24)16-12-14-17(15-13-16)22(4,20(25)28-6)30(26,27)23(5)18-10-8-7-9-11-18/h7-15H,1-6H3
InChIKeyDEXGBFCXDIFQPD-UHFFFAOYSA-N
XLogP3.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate (CID 23650158) is tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate is COC(=O)C(C)(c1ccc(C(=O)OC(C)(C)C)cc1)S(=O)(=O)N(C)c1ccccc1.
What is the InChIKey of tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate?
The InChIKey is DEXGBFCXDIFQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-21(2,3)29-19(24)16-12-14-17(15-13-16)22(4,20(25)28-6)30(26,27)23(5)18-10-8-7-9-11-18/h7-15H,1-6H3.
What are the key properties of tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate?
tert-butyl 4-[1-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate has a molecular weight of 433.53 g/mol, XLogP of 3.50, 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-methoxy-2-[methyl(phenyl)sulfamoyl]-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 23650158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).