3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid

C14H20BrNO4S — CID 79576117

IUPAC3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)N(C)CC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-9-11(13(17)18)6-10(7-12(9)15)21(19,20)16(5)8-14(2,3)4/h6-7H,8H2,1-5H3,(H,17,18)
InChIKeySJCUTLQUPUUDQG-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid

3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 79576117) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID79576117
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)N(C)CC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-9-11(13(17)18)6-10(7-12(9)15)21(19,20)16(5)8-14(2,3)4/h6-7H,8H2,1-5H3,(H,17,18)
InChIKeySJCUTLQUPUUDQG-UHFFFAOYSA-N
XLogP3.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79567907
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 79575723
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 113402838
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 107215859

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid (CID 79576117) is 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)N(C)CC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is SJCUTLQUPUUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-9-11(13(17)18)6-10(7-12(9)15)21(19,20)16(5)8-14(2,3)4/h6-7H,8H2,1-5H3,(H,17,18).
What are the key properties of 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid?
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 79576117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).