4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid

C14H21NO5S — CID 79844172

IUPAC4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)CCS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-15(9-11-21(2,18)19)8-3-10-20-13-6-4-12(5-7-13)14(16)17/h4-7H,3,8-11H2,1-2H3,(H,16,17)
InChIKeyYCOHDRVIQXFDJU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.13
Rot. Bonds9

About 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid

4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid (PubChem CID 79844172) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
PubChem CID79844172
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)CCS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-15(9-11-21(2,18)19)8-3-10-20-13-6-4-12(5-7-13)14(16)17/h4-7H,3,8-11H2,1-2H3,(H,16,17)
InChIKeyYCOHDRVIQXFDJU-UHFFFAOYSA-N
XLogP1.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 63069119
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
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CID 119134959
4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63068770
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63074029
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284
4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
CID 14882909
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid (CID 79844172) is 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid is CN(CCCOc1ccc(C(=O)O)cc1)CCS(C)(=O)=O.
What is the InChIKey of 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid?
The InChIKey is YCOHDRVIQXFDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-15(9-11-21(2,18)19)8-3-10-20-13-6-4-12(5-7-13)14(16)17/h4-7H,3,8-11H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid?
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 79844172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).