4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C24H31NO6S — CID 10994203

IUPAC4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C24H31NO6S/c1-3-4-16-31-20-8-10-22(11-9-20)32(28,29)24(23(26)27)12-14-25(15-13-24)18-19-6-5-7-21(17-19)30-2/h5-11,17H,3-4,12-16,18H2,1-2H3,(H,26,27)
InChIKeyBMSJRRAZNLUPNG-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.77
Rot. Bonds10

About 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 10994203) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID10994203
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C24H31NO6S/c1-3-4-16-31-20-8-10-22(11-9-20)32(28,29)24(23(26)27)12-14-25(15-13-24)18-19-6-5-7-21(17-19)30-2/h5-11,17H,3-4,12-16,18H2,1-2H3,(H,26,27)
InChIKeyBMSJRRAZNLUPNG-UHFFFAOYSA-N
XLogP3.77
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid;hydroxylamine
CID 68882366
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
N-hydroxy-1-[(4-methoxyphenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 54140818
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 10994203) is 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is CCCCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(Cc3cccc(OC)c3)CC2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is BMSJRRAZNLUPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-3-4-16-31-20-8-10-22(11-9-20)32(28,29)24(23(26)27)12-14-25(15-13-24)18-19-6-5-7-21(17-19)30-2/h5-11,17H,3-4,12-16,18H2,1-2H3,(H,26,27).
What are the key properties of 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 461.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10994203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).