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

C13H19NO5S2 — CID 106244692

IUPAC2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H19NO5S2/c1-13(17,9-20-2)8-14-21(18,19)11-5-3-10(4-6-11)7-12(15)16/h3-6,14,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyAKAHWNAEUHLSHR-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.71
Rot. Bonds8

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

2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid (PubChem CID 106244692) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
PubChem CID106244692
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H19NO5S2/c1-13(17,9-20-2)8-14-21(18,19)11-5-3-10(4-6-11)7-12(15)16/h3-6,14,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyAKAHWNAEUHLSHR-UHFFFAOYSA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-fluoro-2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 146137544
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
CID 99873961
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 90523134
3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242953
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 90523077
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
CID 95984417
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
CID 122150626

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid (CID 106244692) is 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid is CSCC(C)(O)CNS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid?
The InChIKey is AKAHWNAEUHLSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-13(17,9-20-2)8-14-21(18,19)11-5-3-10(4-6-11)7-12(15)16/h3-6,14,17H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid?
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 106244692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).