2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid

C13H19NO4S2 — CID 115985580

IUPAC2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H19NO4S2/c1-10(9-19-3)14(2)20(17,18)12-6-4-11(5-7-12)8-13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyQZEJTHSNNNZGHB-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.69
Rot. Bonds7

About 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid

2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid (PubChem CID 115985580) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
PubChem CID115985580
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H19NO4S2/c1-10(9-19-3)14(2)20(17,18)12-6-4-11(5-7-12)8-13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyQZEJTHSNNNZGHB-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661418
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509
4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986126
2-[4-[(2-amino-2-oxoethyl)-methylsulfamoyl]phenyl]acetic acid
CID 43440524
2-[4-[methyl(phenyl)sulfamoyl]phenyl]acetic acid
CID 43440325
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732133
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988224
1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 112658017
2-[4-[3-(dimethylamino)propyl-methylsulfamoyl]phenyl]acetic acid
CID 63694485
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid (CID 115985580) is 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid is CSCC(C)N(C)S(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid?
The InChIKey is QZEJTHSNNNZGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10(9-19-3)14(2)20(17,18)12-6-4-11(5-7-12)8-13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid?
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid has a molecular weight of 317.43 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 115985580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).