5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

C12H16ClNO5S2 — CID 115985481

IUPAC5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C12H16ClNO5S2/c1-14(4-5-20-3)21(17,18)10-7-8(13)6-9(12(15)16)11(10)19-2/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyQYEQMDSLXLYSEJ-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.03
Rot. Bonds7

About 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (PubChem CID 115985481) has the molecular formula C12H16ClNO5S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
PubChem CID115985481
Molecular FormulaC12H16ClNO5S2
Molecular Weight353.85 g/mol
Exact Mass353.02
IUPAC Name5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C12H16ClNO5S2/c1-14(4-5-20-3)21(17,18)10-7-8(13)6-9(12(15)16)11(10)19-2/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyQYEQMDSLXLYSEJ-UHFFFAOYSA-N
XLogP2.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988101
5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525936
3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 120968912
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (CID 115985481) is 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N(C)CCSC.
What is the InChIKey of 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The InChIKey is QYEQMDSLXLYSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S2/c1-14(4-5-20-3)21(17,18)10-7-8(13)6-9(12(15)16)11(10)19-2/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid has a molecular weight of 353.85 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).