4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid

C14H21NO5S — CID 103256246

IUPAC4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
SMILESCC(C)(CNCCOc1ccc(C(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-14(2,21(3,18)19)10-15-8-9-20-12-6-4-11(5-7-12)13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)
InChIKeyTZNMHSWNGMARCF-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.18
Rot. Bonds8

About 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid

4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid (PubChem CID 103256246) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
PubChem CID103256246
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
SMILESCC(C)(CNCCOc1ccc(C(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-14(2,21(3,18)19)10-15-8-9-20-12-6-4-11(5-7-12)13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)
InChIKeyTZNMHSWNGMARCF-UHFFFAOYSA-N
XLogP1.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid (CID 103256246) is 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid is CC(C)(CNCCOc1ccc(C(=O)O)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid?
The InChIKey is TZNMHSWNGMARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,21(3,18)19)10-15-8-9-20-12-6-4-11(5-7-12)13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid?
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103256246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).