tert-butyl 5-methyl-2-sulfamoylbenzoate

C12H17NO4S — CID 141088052

IUPACtert-butyl 5-methyl-2-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO4S/c1-8-5-6-10(18(13,15)16)9(7-8)11(14)17-12(2,3)4/h5-7H,1-4H3,(H2,13,15,16)
InChIKeyZPIPBXKCEWDEJP-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.60
Rot. Bonds2

About tert-butyl 5-methyl-2-sulfamoylbenzoate

tert-butyl 5-methyl-2-sulfamoylbenzoate (PubChem CID 141088052) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-sulfamoylbenzoate
PubChem CID141088052
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Nametert-butyl 5-methyl-2-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H17NO4S/c1-8-5-6-10(18(13,15)16)9(7-8)11(14)17-12(2,3)4/h5-7H,1-4H3,(H2,13,15,16)
InChIKeyZPIPBXKCEWDEJP-UHFFFAOYSA-N
XLogP1.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,5-trimethyl-2-sulfamoylbenzamide
CID 65456580
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050
tert-butyl 5-methyl-4-sulfamoylfuran-2-carboxylate
CID 65382030
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65382650
ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
CID 82553325
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-sulfamoylbenzoate?
The IUPAC name of tert-butyl 5-methyl-2-sulfamoylbenzoate (CID 141088052) is tert-butyl 5-methyl-2-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 5-methyl-2-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 5-methyl-2-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-sulfamoylbenzoate?
The InChIKey is ZPIPBXKCEWDEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8-5-6-10(18(13,15)16)9(7-8)11(14)17-12(2,3)4/h5-7H,1-4H3,(H2,13,15,16).
What are the key properties of tert-butyl 5-methyl-2-sulfamoylbenzoate?
tert-butyl 5-methyl-2-sulfamoylbenzoate has a molecular weight of 271.34 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-sulfamoylbenzoate is sourced from PubChem (CID 141088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).