1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid

C30H35NO5S — CID 67553122

IUPAC1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid
SMILESCOCCN1CCC(C(=O)O)(S(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CC1
InChIInChI=1S/C30H35NO5S/c1-35-22-20-31-18-16-30(17-19-31,29(32)33)37(34)28-14-12-27(13-15-28)36-21-6-8-24-7-5-11-26(23-24)25-9-3-2-4-10-25/h2-5,7,9-15,23H,6,8,16-22H2,1H3,(H,32,33)
InChIKeySLFNJNJMGJBNTL-UHFFFAOYSA-N
MW521.68 g/mol
LogP5.04
Rot. Bonds12

About 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid

1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid (PubChem CID 67553122) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid
PubChem CID67553122
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Name1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid
SMILESCOCCN1CCC(C(=O)O)(S(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CC1
InChIInChI=1S/C30H35NO5S/c1-35-22-20-31-18-16-30(17-19-31,29(32)33)37(34)28-14-12-27(13-15-28)36-21-6-8-24-7-5-11-26(23-24)25-9-3-2-4-10-25/h2-5,7,9-15,23H,6,8,16-22H2,1H3,(H,32,33)
InChIKeySLFNJNJMGJBNTL-UHFFFAOYSA-N
XLogP5.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.04
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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Related Compounds

ethyl 1-cyclopropyl-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylate
CID 67553182
4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]sulfinyl-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 142845790
4-[4-[3-[3-(4-aminophenyl)phenyl]propoxy]phenyl]sulfinyloxane-4-carboxamide
CID 142895523
4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 20620470
N-hydroxy-1-(2-methoxyethyl)-4-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfonylpiperidine-4-carboxamide;dihydrochloride
CID 162334808
4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 20620466
1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide
CID 142895694
4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250535
1-cyclopropyl-4-[4-[3-[3-(4-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;4-[4-[3-[3-(4-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 159727464
4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 142186041
N-hydroxy-4-[4-(4-naphthalen-2-ylbutoxy)phenyl]sulfinyloxane-4-carboxamide
CID 142895489
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid (CID 67553122) is 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid is COCCN1CCC(C(=O)O)(S(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid?
The InChIKey is SLFNJNJMGJBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-35-22-20-31-18-16-30(17-19-31,29(32)33)37(34)28-14-12-27(13-15-28)36-21-6-8-24-7-5-11-26(23-24)25-9-3-2-4-10-25/h2-5,7,9-15,23H,6,8,16-22H2,1H3,(H,32,33).
What are the key properties of 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid?
1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid has a molecular weight of 521.68 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfinylpiperidine-4-carboxylic acid is sourced from PubChem (CID 67553122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).