3-(3-methylsulfinylbutylamino)benzoic acid

C12H17NO3S — CID 102823395

IUPAC3-(3-methylsulfinylbutylamino)benzoic acid
SMILESCC(CCNc1cccc(C(=O)O)c1)S(C)=O
InChIInChI=1S/C12H17NO3S/c1-9(17(2)16)6-7-13-11-5-3-4-10(8-11)12(14)15/h3-5,8-9,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyBYQPLGGYSITHNU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.95
Rot. Bonds6

About 3-(3-methylsulfinylbutylamino)benzoic acid

3-(3-methylsulfinylbutylamino)benzoic acid (PubChem CID 102823395) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(3-methylsulfinylbutylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-methylsulfinylbutylamino)benzoic acid
PubChem CID102823395
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(3-methylsulfinylbutylamino)benzoic acid
SMILESCC(CCNc1cccc(C(=O)O)c1)S(C)=O
InChIInChI=1S/C12H17NO3S/c1-9(17(2)16)6-7-13-11-5-3-4-10(8-11)12(14)15/h3-5,8-9,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyBYQPLGGYSITHNU-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 102822571
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
3-(2-phenylpropylamino)benzoic acid
CID 43139349
3-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 102823229
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfinylbutylamino)benzoic acid?
The IUPAC name of 3-(3-methylsulfinylbutylamino)benzoic acid (CID 102823395) is 3-(3-methylsulfinylbutylamino)benzoic acid.
What is the SMILES notation for 3-(3-methylsulfinylbutylamino)benzoic acid?
The canonical SMILES for 3-(3-methylsulfinylbutylamino)benzoic acid is CC(CCNc1cccc(C(=O)O)c1)S(C)=O.
What is the InChIKey of 3-(3-methylsulfinylbutylamino)benzoic acid?
The InChIKey is BYQPLGGYSITHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(17(2)16)6-7-13-11-5-3-4-10(8-11)12(14)15/h3-5,8-9,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylsulfinylbutylamino)benzoic acid?
3-(3-methylsulfinylbutylamino)benzoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfinylbutylamino)benzoic acid is sourced from PubChem (CID 102823395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).