2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid

C13H19NO5S — CID 63289857

IUPAC2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid
SMILESCOCCCS(=O)(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-9-7-10(2)12(11(8-9)13(15)16)14-20(17,18)6-4-5-19-3/h7-8,14H,4-6H2,1-3H3,(H,15,16)
InChIKeySTCSEQPIEKRUQQ-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.78
Rot. Bonds7

About 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid

2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid (PubChem CID 63289857) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid
PubChem CID63289857
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid
SMILESCOCCCS(=O)(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-9-7-10(2)12(11(8-9)13(15)16)14-20(17,18)6-4-5-19-3/h7-8,14H,4-6H2,1-3H3,(H,15,16)
InChIKeySTCSEQPIEKRUQQ-UHFFFAOYSA-N
XLogP1.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63927922
3,5-dibromo-2-(2-methoxyethylsulfonylamino)benzoic acid
CID 63111807
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290355
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
ethyl 5-(3-methoxypropylsulfonylamino)-3-methylthiophene-2-carboxylate
CID 63287775
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 62778512
3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 63000406
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid (CID 63289857) is 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid is COCCCS(=O)(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid?
The InChIKey is STCSEQPIEKRUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9-7-10(2)12(11(8-9)13(15)16)14-20(17,18)6-4-5-19-3/h7-8,14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid?
2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63289857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).