2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid

C28H34N2O5S — CID 44818379

IUPAC2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid
SMILESCCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C28H34N2O5S/c1-4-5-27(23-10-12-24(13-11-23)28(31)29-16-17-36(32,33)34)35-25-14-15-26(30-19-25)22-8-6-21(7-9-22)18-20(2)3/h6-15,19-20,27H,4-5,16-18H2,1-3H3,(H,29,31)(H,32,33,34)
InChIKeyOGOVJIBJPRKFHT-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.48
Rot. Bonds12

About 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 44818379) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid
PubChem CID44818379
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid
SMILESCCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C28H34N2O5S/c1-4-5-27(23-10-12-24(13-11-23)28(31)29-16-17-36(32,33)34)35-25-14-15-26(30-19-25)22-8-6-21(7-9-22)18-20(2)3/h6-15,19-20,27H,4-5,16-18H2,1-3H3,(H,29,31)(H,32,33,34)
InChIKeyOGOVJIBJPRKFHT-UHFFFAOYSA-N
XLogP5.48
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 67153562
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate
CID 18625864
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
2-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]ethanesulfonic acid
CID 134265009
2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
CID 134265393
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
4-(2-methylpropyl)-N-[6-(propanoylamino)hexyl]benzamide
CID 67991258
N-(3-hydroxypropyl)-4-(2-methylpropyl)benzamide
CID 98014815

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid (CID 44818379) is 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid is CCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is OGOVJIBJPRKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-4-5-27(23-10-12-24(13-11-23)28(31)29-16-17-36(32,33)34)35-25-14-15-26(30-19-25)22-8-6-21(7-9-22)18-20(2)3/h6-15,19-20,27H,4-5,16-18H2,1-3H3,(H,29,31)(H,32,33,34).
What are the key properties of 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 510.66 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[[6-[4-(2-methylpropyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 44818379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).