2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid

C19H24N2O2S — CID 18416737

IUPAC2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1ccc(Nc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C19H24N2O2S/c1-2-3-4-5-6-18(19(22)23)24-17-9-7-15(8-10-17)21-16-11-13-20-14-12-16/h7-14,18H,2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyDODSILPEYFQQCX-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.34
Rot. Bonds10

About 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid

2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid (PubChem CID 18416737) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
PubChem CID18416737
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1ccc(Nc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C19H24N2O2S/c1-2-3-4-5-6-18(19(22)23)24-17-9-7-15(8-10-17)21-16-11-13-20-14-12-16/h7-14,18H,2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyDODSILPEYFQQCX-UHFFFAOYSA-N
XLogP5.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2-methyl-N-pyridin-4-yldodecanamide
CID 175060967
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide
CID 21203392
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid (CID 18416737) is 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid is CCCCCCC(Sc1ccc(Nc2ccncc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid?
The InChIKey is DODSILPEYFQQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-2-3-4-5-6-18(19(22)23)24-17-9-7-15(8-10-17)21-16-11-13-20-14-12-16/h7-14,18H,2-6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid?
2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid has a molecular weight of 344.48 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid is sourced from PubChem (CID 18416737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).