3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid

C11H13BrClNO4S2 — CID 104655079

IUPAC3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
SMILESCSCC(C)NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13BrClNO4S2/c1-6(5-19-2)14-20(17,18)7-3-8(11(15)16)10(13)9(12)4-7/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyFUOMRXIJJOXUHE-UHFFFAOYSA-N
MW402.72 g/mol
LogP2.83
Rot. Bonds6

About 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid

3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid (PubChem CID 104655079) has the molecular formula C11H13BrClNO4S2 and a molecular weight of 402.72 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
PubChem CID104655079
Molecular FormulaC11H13BrClNO4S2
Molecular Weight402.72 g/mol
Exact Mass400.92
IUPAC Name3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
SMILESCSCC(C)NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13BrClNO4S2/c1-6(5-19-2)14-20(17,18)7-3-8(11(15)16)10(13)9(12)4-7/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyFUOMRXIJJOXUHE-UHFFFAOYSA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-3-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655063
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224172
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
3-bromo-2-chloro-5-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316601
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
CID 100820173
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid (CID 104655079) is 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid is CSCC(C)NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
The InChIKey is FUOMRXIJJOXUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO4S2/c1-6(5-19-2)14-20(17,18)7-3-8(11(15)16)10(13)9(12)4-7/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid?
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid has a molecular weight of 402.72 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 104655079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).