2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid

C13H19NO5S2 — CID 63964634

IUPAC2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
SMILESCSCC(C)CNS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H19NO5S2/c1-10(9-20-2)7-14-21(17,18)12-5-3-11(4-6-12)19-8-13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyQZELSNLSTHLSPJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.43
Rot. Bonds9

About 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid

2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid (PubChem CID 63964634) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
PubChem CID63964634
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
SMILESCSCC(C)CNS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H19NO5S2/c1-10(9-20-2)7-14-21(17,18)12-5-3-11(4-6-12)19-8-13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyQZELSNLSTHLSPJ-UHFFFAOYSA-N
XLogP1.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064727
2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
CID 104656122
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
CID 104827593
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65220960
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
2-[4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]phenoxy]acetic acid
CID 79236547
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63964340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid (CID 63964634) is 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid is CSCC(C)CNS(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid?
The InChIKey is QZELSNLSTHLSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-10(9-20-2)7-14-21(17,18)12-5-3-11(4-6-12)19-8-13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid?
2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 63964634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).