4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid

C17H25NO5S — CID 18331511

IUPAC4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid
SMILESCCCCOc1ccccc1S(=O)(=O)C1(C(=O)O)CCN(C)CC1
InChIInChI=1S/C17H25NO5S/c1-3-4-13-23-14-7-5-6-8-15(14)24(21,22)17(16(19)20)9-11-18(2)12-10-17/h5-8H,3-4,9-13H2,1-2H3,(H,19,20)
InChIKeyRHNJDEBPRNAMAH-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.19
Rot. Bonds7

About 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid

4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid (PubChem CID 18331511) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid
PubChem CID18331511
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid
SMILESCCCCOc1ccccc1S(=O)(=O)C1(C(=O)O)CCN(C)CC1
InChIInChI=1S/C17H25NO5S/c1-3-4-13-23-14-7-5-6-8-15(14)24(21,22)17(16(19)20)9-11-18(2)12-10-17/h5-8H,3-4,9-13H2,1-2H3,(H,19,20)
InChIKeyRHNJDEBPRNAMAH-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid (CID 18331511) is 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid is CCCCOc1ccccc1S(=O)(=O)C1(C(=O)O)CCN(C)CC1.
What is the InChIKey of 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid?
The InChIKey is RHNJDEBPRNAMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-3-4-13-23-14-7-5-6-8-15(14)24(21,22)17(16(19)20)9-11-18(2)12-10-17/h5-8H,3-4,9-13H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid?
4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyphenyl)sulfonyl-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 18331511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).