2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

C11H13Cl2NO4S2 — CID 115985502

IUPAC2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S2/c1-14(3-4-19-2)20(17,18)9-6-7(12)5-8(10(9)13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyDRSSKINDMDLCQB-UHFFFAOYSA-N
MW358.27 g/mol
LogP2.68
Rot. Bonds6

About 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid

2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (PubChem CID 115985502) has the molecular formula C11H13Cl2NO4S2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
PubChem CID115985502
Molecular FormulaC11H13Cl2NO4S2
Molecular Weight358.27 g/mol
Exact Mass356.97
IUPAC Name2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S2/c1-14(3-4-19-2)20(17,18)9-6-7(12)5-8(10(9)13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyDRSSKINDMDLCQB-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566
5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988101
5-methyl-4-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 112657989
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988257
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 60950771

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid (CID 115985502) is 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is CSCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
The InChIKey is DRSSKINDMDLCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S2/c1-14(3-4-19-2)20(17,18)9-6-7(12)5-8(10(9)13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid?
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid has a molecular weight of 358.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 115985502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).