2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid

C11H13Cl2NO4S2 — CID 104655063

IUPAC2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
SMILESCSCC(C)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S2/c1-6(5-19-2)14-20(17,18)9-4-7(12)3-8(10(9)13)11(15)16/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyMQYFJFMVUGVBPF-UHFFFAOYSA-N
MW358.27 g/mol
LogP2.72
Rot. Bonds6

About 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid

2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid (PubChem CID 104655063) has the molecular formula C11H13Cl2NO4S2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
PubChem CID104655063
Molecular FormulaC11H13Cl2NO4S2
Molecular Weight358.27 g/mol
Exact Mass356.97
IUPAC Name2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
SMILESCSCC(C)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO4S2/c1-6(5-19-2)14-20(17,18)9-4-7(12)3-8(10(9)13)11(15)16/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyMQYFJFMVUGVBPF-UHFFFAOYSA-N
XLogP2.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-3-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827579
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
2,5-dichloro-3-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079670
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
2,5-dichloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43514531
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid (CID 104655063) is 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid is CSCC(C)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
The InChIKey is MQYFJFMVUGVBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S2/c1-6(5-19-2)14-20(17,18)9-4-7(12)3-8(10(9)13)11(15)16/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid has a molecular weight of 358.27 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 104655063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).