4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid

C11H14BrNO3S — CID 114907525

IUPAC4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
SMILESCS(=O)CCCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H14BrNO3S/c1-17(16)6-2-5-13-10-7-8(12)3-4-9(10)11(14)15/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyZZGJKKYDRSXLIK-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.33
Rot. Bonds6

About 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid

4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid (PubChem CID 114907525) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
PubChem CID114907525
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
SMILESCS(=O)CCCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H14BrNO3S/c1-17(16)6-2-5-13-10-7-8(12)3-4-9(10)11(14)15/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyZZGJKKYDRSXLIK-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
4-bromo-2-(2-phenylpropylamino)benzoic acid
CID 114907492

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid (CID 114907525) is 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid is CS(=O)CCCNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid?
The InChIKey is ZZGJKKYDRSXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-17(16)6-2-5-13-10-7-8(12)3-4-9(10)11(14)15/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid?
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid has a molecular weight of 320.21 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid is sourced from PubChem (CID 114907525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).