methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate

C14H21NO4S2 — CID 66113345

IUPACmethyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C14H21NO4S2/c1-10(2)15-21(17,18)13-7-5-12(6-8-13)20-9-11(3)14(16)19-4/h5-8,10-11,15H,9H2,1-4H3
InChIKeyNTAUGHWPIIMVOY-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.27
Rot. Bonds7

About methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate

methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate (PubChem CID 66113345) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
PubChem CID66113345
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C14H21NO4S2/c1-10(2)15-21(17,18)13-7-5-12(6-8-13)20-9-11(3)14(16)19-4/h5-8,10-11,15H,9H2,1-4H3
InChIKeyNTAUGHWPIIMVOY-UHFFFAOYSA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 64914348
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
4-(4-hydroxyphenyl)sulfanyl-N-propan-2-ylbenzenesulfonamide
CID 61032104
2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9219341
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280
methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
CID 66114446
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
CID 113428098
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate (CID 66113345) is methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate is COC(=O)C(C)CSc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate?
The InChIKey is NTAUGHWPIIMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-10(2)15-21(17,18)13-7-5-12(6-8-13)20-9-11(3)14(16)19-4/h5-8,10-11,15H,9H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate?
methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate has a molecular weight of 331.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 66113345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).