2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid

C13H17NO5S2 — CID 103062531

IUPAC2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCSC2)c(CC(=O)O)c1
InChIInChI=1S/C13H17NO5S2/c1-19-11-2-3-12(9(6-11)7-13(15)16)21(17,18)14-10-4-5-20-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyFONSOTLSPPTBDO-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.11
Rot. Bonds6

About 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid

2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid (PubChem CID 103062531) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid
PubChem CID103062531
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCSC2)c(CC(=O)O)c1
InChIInChI=1S/C13H17NO5S2/c1-19-11-2-3-12(9(6-11)7-13(15)16)21(17,18)14-10-4-5-20-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyFONSOTLSPPTBDO-UHFFFAOYSA-N
XLogP1.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(ethylaminomethyl)-2-methoxy-N-(thiolan-3-yl)benzenesulfonamide
CID 106086377
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480
methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
CID 103836299
3-[(2-bromo-4-methoxyphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138031774
2-[5-methoxy-2-(pyrrol-1-ylsulfamoyl)phenyl]acetic acid
CID 79084888
4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
CID 104655157
2-[2-(dimethylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 16775359
5-amino-2-methoxy-4-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103062286
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 106086279
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 103064573
2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052637
2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 62666374

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid (CID 103062531) is 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid is COc1ccc(S(=O)(=O)NC2CCSC2)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid?
The InChIKey is FONSOTLSPPTBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-19-11-2-3-12(9(6-11)7-13(15)16)21(17,18)14-10-4-5-20-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid?
2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid is sourced from PubChem (CID 103062531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).