3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid

C13H16BrNO4S2 — CID 80742752

IUPAC3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
SMILESCC1(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)CCCS1
InChIInChI=1S/C13H16BrNO4S2/c1-13(5-2-6-20-13)8-15-21(18,19)11-4-3-9(12(16)17)7-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyYVSWZJSEAQEKSQ-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.71
Rot. Bonds5

About 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid

3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 80742752) has the molecular formula C13H16BrNO4S2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
PubChem CID80742752
Molecular FormulaC13H16BrNO4S2
Molecular Weight394.31 g/mol
Exact Mass392.97
IUPAC Name3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
SMILESCC1(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)CCCS1
InChIInChI=1S/C13H16BrNO4S2/c1-13(5-2-6-20-13)8-15-21(18,19)11-4-3-9(12(16)17)7-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyYVSWZJSEAQEKSQ-UHFFFAOYSA-N
XLogP2.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726436
2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106491943
4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80725860
5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073787
3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80527077
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
2-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]thiophene-3-sulfonamide
CID 106073737
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid (CID 80742752) is 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid is CC1(CNS(=O)(=O)c2ccc(C(=O)O)cc2Br)CCCS1.
What is the InChIKey of 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is YVSWZJSEAQEKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S2/c1-13(5-2-6-20-13)8-15-21(18,19)11-4-3-9(12(16)17)7-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid?
3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 394.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 80742752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).