methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate

C13H21NO4S2 — CID 61460631

IUPACmethyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(Cc1cccs1)C(C)C
InChIInChI=1S/C13H21NO4S2/c1-11(2)14(10-12-6-4-8-19-12)20(16,17)9-5-7-13(15)18-3/h4,6,8,11H,5,7,9-10H2,1-3H3
InChIKeyZICAJDMMOQGSQU-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.24
Rot. Bonds8

About methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate

methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate (PubChem CID 61460631) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate
PubChem CID61460631
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Namemethyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(Cc1cccs1)C(C)C
InChIInChI=1S/C13H21NO4S2/c1-11(2)14(10-12-6-4-8-19-12)20(16,17)9-5-7-13(15)18-3/h4,6,8,11H,5,7,9-10H2,1-3H3
InChIKeyZICAJDMMOQGSQU-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate
CID 61460671
4-[methyl(thiophen-2-ylmethyl)sulfamoyl]butanoic acid
CID 43362034
N-propan-2-yl-N-(thiophen-2-ylmethyl)propane-2-sulfonamide
CID 61395279
2-methoxy-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 112686946
methyl 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040201
methyl 2,2-dimethyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propanoate
CID 79621848
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-3-thiophen-2-ylpropane-1-sulfonamide
CID 142642973
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
CID 110733429
methyl 4-[butan-2-yl(methyl)sulfamoyl]butanoate
CID 55139195
methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate
CID 62012890
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate
CID 61460454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate (CID 61460631) is methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(Cc1cccs1)C(C)C.
What is the InChIKey of methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate?
The InChIKey is ZICAJDMMOQGSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-11(2)14(10-12-6-4-8-19-12)20(16,17)9-5-7-13(15)18-3/h4,6,8,11H,5,7,9-10H2,1-3H3.
What are the key properties of methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate?
methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate has a molecular weight of 319.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).