2-methylpropyl 4-methyl-3-sulfamoylbenzoate

C12H17NO4S — CID 60730483

IUPAC2-methylpropyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-8(2)7-17-12(14)10-5-4-9(3)11(6-10)18(13,15)16/h4-6,8H,7H2,1-3H3,(H2,13,15,16)
InChIKeyOTCPLBCIBBDCCP-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.46
Rot. Bonds4

About 2-methylpropyl 4-methyl-3-sulfamoylbenzoate

2-methylpropyl 4-methyl-3-sulfamoylbenzoate (PubChem CID 60730483) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-3-sulfamoylbenzoate
PubChem CID60730483
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-methylpropyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCC(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-8(2)7-17-12(14)10-5-4-9(3)11(6-10)18(13,15)16/h4-6,8H,7H2,1-3H3,(H2,13,15,16)
InChIKeyOTCPLBCIBBDCCP-UHFFFAOYSA-N
XLogP1.46
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 55427640
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
2-(4-cyanophenoxy)ethyl 4-methyl-3-sulfamoylbenzoate
CID 25434917
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 46660030
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568521
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
CID 55427927

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of 2-methylpropyl 4-methyl-3-sulfamoylbenzoate (CID 60730483) is 2-methylpropyl 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for 2-methylpropyl 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OCC(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 2-methylpropyl 4-methyl-3-sulfamoylbenzoate?
The InChIKey is OTCPLBCIBBDCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(2)7-17-12(14)10-5-4-9(3)11(6-10)18(13,15)16/h4-6,8H,7H2,1-3H3,(H2,13,15,16).
What are the key properties of 2-methylpropyl 4-methyl-3-sulfamoylbenzoate?
2-methylpropyl 4-methyl-3-sulfamoylbenzoate has a molecular weight of 271.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 60730483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).