pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate

C13H18ClNO5S — CID 102988512

IUPACpentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
SMILESCCCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1OC
InChIInChI=1S/C13H18ClNO5S/c1-4-5-8(2)20-13(16)10-6-9(14)7-11(12(10)19-3)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeyADCCZOIZUYBZMB-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.34
Rot. Bonds6

About pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate

pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate (PubChem CID 102988512) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
PubChem CID102988512
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Namepentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
SMILESCCCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1OC
InChIInChI=1S/C13H18ClNO5S/c1-4-5-8(2)20-13(16)10-6-9(14)7-11(12(10)19-3)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeyADCCZOIZUYBZMB-UHFFFAOYSA-N
XLogP2.34
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate?
The IUPAC name of pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate (CID 102988512) is pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate.
What is the SMILES notation for pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate?
The canonical SMILES for pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate is CCCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1OC.
What is the InChIKey of pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate?
The InChIKey is ADCCZOIZUYBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-4-5-8(2)20-13(16)10-6-9(14)7-11(12(10)19-3)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18).
What are the key properties of pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate?
pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate has a molecular weight of 335.81 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 102988512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).