methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate

C20H25NO5S — CID 100759392

IUPACmethyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C20H25NO5S/c1-15(2)26-18-10-4-7-16(13-18)8-6-12-21-27(23,24)19-11-5-9-17(14-19)20(22)25-3/h4-5,7,9-11,13-15,21H,6,8,12H2,1-3H3
InChIKeyYPNKQJIRSBGXDU-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.17
Rot. Bonds9

About methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate

methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate (PubChem CID 100759392) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate
PubChem CID100759392
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namemethyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c1
InChIInChI=1S/C20H25NO5S/c1-15(2)26-18-10-4-7-16(13-18)8-6-12-21-27(23,24)19-11-5-9-17(14-19)20(22)25-3/h4-5,7,9-11,13-15,21H,6,8,12H2,1-3H3
InChIKeyYPNKQJIRSBGXDU-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
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methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 31700850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate (CID 100759392) is methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)c1.
What is the InChIKey of methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate?
The InChIKey is YPNKQJIRSBGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15(2)26-18-10-4-7-16(13-18)8-6-12-21-27(23,24)19-11-5-9-17(14-19)20(22)25-3/h4-5,7,9-11,13-15,21H,6,8,12H2,1-3H3.
What are the key properties of methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate?
methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate has a molecular weight of 391.49 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-propan-2-yloxyphenyl)propylsulfamoyl]benzoate is sourced from PubChem (CID 100759392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).