2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid

C27H37NO6S — CID 70061143

IUPAC2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid
SMILESCCCC(Cc1ccc(OCCC2CCCCCN2)cc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H37NO6S/c1-3-17-27(26(29)30,35(31,32)25-14-12-23(33-2)13-15-25)20-21-8-10-24(11-9-21)34-19-16-22-7-5-4-6-18-28-22/h8-15,22,28H,3-7,16-20H2,1-2H3,(H,29,30)
InChIKeyRFWHCYAWIQMHEU-UHFFFAOYSA-N
MW503.66 g/mol
LogP4.64
Rot. Bonds12

About 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid

2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid (PubChem CID 70061143) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid
PubChem CID70061143
Molecular FormulaC27H37NO6S
Molecular Weight503.66 g/mol
Exact Mass503.23
IUPAC Name2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid
SMILESCCCC(Cc1ccc(OCCC2CCCCCN2)cc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H37NO6S/c1-3-17-27(26(29)30,35(31,32)25-14-12-23(33-2)13-15-25)20-21-8-10-24(11-9-21)34-19-16-22-7-5-4-6-18-28-22/h8-15,22,28H,3-7,16-20H2,1-2H3,(H,29,30)
InChIKeyRFWHCYAWIQMHEU-UHFFFAOYSA-N
XLogP4.64
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
CID 70062115
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CID 70166882
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
4-methoxy-N-(4-methoxyphenyl)-N-[4-(2-piperidin-2-ylethoxy)phenyl]benzamide
CID 69172491
(2R)-2-[2-(4-ethoxyphenoxy)ethyl]piperidine
CID 28749865
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
2-[2-[(4-methoxyphenyl)methoxy]ethyl]piperidine
CID 56830572
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
2-[2-(4-benzylphenoxy)ethyl]piperidine;hydrochloride
CID 56830376
2-[2-(4-cyclohexyloxyphenoxy)ethyl]piperidine
CID 54293504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid?
The IUPAC name of 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid (CID 70061143) is 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid.
What is the SMILES notation for 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid?
The canonical SMILES for 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid is CCCC(Cc1ccc(OCCC2CCCCCN2)cc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid?
The InChIKey is RFWHCYAWIQMHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-3-17-27(26(29)30,35(31,32)25-14-12-23(33-2)13-15-25)20-21-8-10-24(11-9-21)34-19-16-22-7-5-4-6-18-28-22/h8-15,22,28H,3-7,16-20H2,1-2H3,(H,29,30).
What are the key properties of 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid?
2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid has a molecular weight of 503.66 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(azepan-2-yl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)sulfonylpentanoic acid is sourced from PubChem (CID 70061143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).