pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate

C14H21NO4S — CID 103724570

IUPACpentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
SMILESCCCC(C)OC(=O)c1cc(S(N)(=O)=O)c(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-5-6-11(4)19-14(16)12-8-13(20(15,17)18)10(3)7-9(12)2/h7-8,11H,5-6H2,1-4H3,(H2,15,17,18)
InChIKeyAJKDVWPRWGUPMR-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.30
Rot. Bonds5

About pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate

pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 103724570) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
PubChem CID103724570
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namepentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
SMILESCCCC(C)OC(=O)c1cc(S(N)(=O)=O)c(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-5-6-11(4)19-14(16)12-8-13(20(15,17)18)10(3)7-9(12)2/h7-8,11H,5-6H2,1-4H3,(H2,15,17,18)
InChIKeyAJKDVWPRWGUPMR-UHFFFAOYSA-N
XLogP2.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
CID 102988512
2,5-dimethyl-4-pentan-2-yloxybenzenesulfonamide
CID 107896256
pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
CID 102988562
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072
pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
CID 102988547
2,4-dimethyl-N-(2-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 62922364
pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
CID 114278221
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
pentan-2-yl 3-amino-2,4,5-trifluorobenzoate
CID 139669198
2-(5-amino-2,4-dimethylbenzoyl)oxypentanoic acid
CID 102706169
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate (CID 103724570) is pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate is CCCC(C)OC(=O)c1cc(S(N)(=O)=O)c(C)cc1C.
What is the InChIKey of pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is AJKDVWPRWGUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-6-11(4)19-14(16)12-8-13(20(15,17)18)10(3)7-9(12)2/h7-8,11H,5-6H2,1-4H3,(H2,15,17,18).
What are the key properties of pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate?
pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 299.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 103724570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).