2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid

C14H21NO5S — CID 104547120

IUPAC2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
SMILESCOCCCS(=O)(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-15(21(18,19)11-5-10-20-2)9-8-12-6-3-4-7-13(12)14(16)17/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,17)
InChIKeyKIOVAYVQSNYKTP-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.23
Rot. Bonds9

About 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid

2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104547120) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
PubChem CID104547120
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid
SMILESCOCCCS(=O)(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-15(21(18,19)11-5-10-20-2)9-8-12-6-3-4-7-13(12)14(16)17/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,17)
InChIKeyKIOVAYVQSNYKTP-UHFFFAOYSA-N
XLogP1.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid (CID 104547120) is 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid is COCCCS(=O)(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is KIOVAYVQSNYKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-15(21(18,19)11-5-10-20-2)9-8-12-6-3-4-7-13(12)14(16)17/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid?
2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methoxypropylsulfonyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).