methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate

C13H21NO4S2 — CID 35394475

IUPACmethyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)C(C)(C)C
InChIInChI=1S/C13H21NO4S2/c1-9(13(2,3)4)14(5)20(16,17)10-7-8-19-11(10)12(15)18-6/h7-9H,1-6H3/t9-/m1/s1
InChIKeyZHWMAPBQEQLNOG-SECBINFHSA-N
MW319.45 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate

methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate (PubChem CID 35394475) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate
PubChem CID35394475
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Namemethyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)C(C)(C)C
InChIInChI=1S/C13H21NO4S2/c1-9(13(2,3)4)14(5)20(16,17)10-7-8-19-11(10)12(15)18-6/h7-9H,1-6H3/t9-/m1/s1
InChIKeyZHWMAPBQEQLNOG-SECBINFHSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate
CID 101012
2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
CID 157296
2-Thiophenecarboxylic Acid, 3-(((2-Methoxy-2-Oxoethyl)Amino)Sulfonyl)-, Methyl Ester
CID 717593
methyl 3-(N-methylsulfamoyl)thiophene-2-carboxylate
CID 12906749
Methyl 3-[(1,1-dioxothiolan-3-yl)sulfamoyl]thiophene-2-carboxylate
CID 2810893
3-(N-carbethoxymethyl-N-methylsulfamoyl)-thiophene-2-carboxylic acid methyl ester
CID 2808794
Methyl 3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylate
CID 6852111
Methyl 3-(morpholin-4-ylsulfonyl)thiophene-2-carboxylate
CID 3696003
Methyl 3-{[(2s)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883316
Methyl 3-{[(2r)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883447
methyl (e)-3-(N-(3,7-dimethylocta-2,6-dien-1-yl)sulfamoyl)thiophene-2-carboxylate
CID 162639486
Methyl 3-[3-(trifluoromethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 17520765

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate (CID 35394475) is methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)C(C)(C)C.
What is the InChIKey of methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is ZHWMAPBQEQLNOG-SECBINFHSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-9(13(2,3)4)14(5)20(16,17)10-7-8-19-11(10)12(15)18-6/h7-9H,1-6H3/t9-/m1/s1.
What are the key properties of methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 35394475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).