methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate

C12H17NO4S2 — CID 61460482

IUPACmethyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)4-3-9-19(15,16)13-10-5-7-11(18-2)8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyHHPNAMLWUSMWJI-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.10
Rot. Bonds7

About methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate

methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate (PubChem CID 61460482) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
PubChem CID61460482
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Namemethyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)4-3-9-19(15,16)13-10-5-7-11(18-2)8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyHHPNAMLWUSMWJI-UHFFFAOYSA-N
XLogP2.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]butanoate
CID 61460467
2-chloro-N-(4-methylsulfanylphenyl)ethanesulfonamide
CID 107650614
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409
methyl 4-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]butanoate
CID 61460424
2-[5-[(4-methoxy-4-oxobutyl)sulfonylamino]-2-pyridinyl]acetic acid
CID 107339625
methyl 4-[(6-oxo-1-propyl-3-pyridinyl)sulfamoyl]butanoate
CID 61460257

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate (CID 61460482) is methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1ccc(SC)cc1.
What is the InChIKey of methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate?
The InChIKey is HHPNAMLWUSMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-17-12(14)4-3-9-19(15,16)13-10-5-7-11(18-2)8-6-10/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate?
methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate has a molecular weight of 303.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).