4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide

C20H23N5O3S2 — CID 58150420

IUPAC4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCCCCCC(=O)CCSSc2ccccn2)c(O)c1
InChIInChI=1S/C20H23N5O3S2/c21-25-24-15-8-9-17(18(27)14-15)20(28)23-12-4-1-2-6-16(26)10-13-29-30-19-7-3-5-11-22-19/h3,5,7-9,11,14,27H,1-2,4,6,10,12-13H2,(H,23,28)
InChIKeyAYJMIEBIDKLYMP-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.42
Rot. Bonds13

About 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide

4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide (PubChem CID 58150420) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide.

Molecular Properties

Compound Name4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
PubChem CID58150420
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCCCCCC(=O)CCSSc2ccccn2)c(O)c1
InChIInChI=1S/C20H23N5O3S2/c21-25-24-15-8-9-17(18(27)14-15)20(28)23-12-4-1-2-6-16(26)10-13-29-30-19-7-3-5-11-22-19/h3,5,7-9,11,14,27H,1-2,4,6,10,12-13H2,(H,23,28)
InChIKeyAYJMIEBIDKLYMP-UHFFFAOYSA-N
XLogP5.42
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637
4-azido-2-hydroxy-N-[8-(methyldisulfanyl)-6-oxooctyl]benzamide;3-[2-[2-[2-[2-[3-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 158036367
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
11-[(5-azido-2-hydroxy-3-iodobenzoyl)amino]undecanoic acid
CID 86170331
2-hydroxy-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 19079171
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(4-azido-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoate
CID 10365912
4-[[4-[3-[[14-amino-1-(6-aminohexylamino)-4-[3-(6-aminohexylamino)-3-oxopropyl]-1,7-dioxotetradecan-4-yl]amino]-3-oxopropyl]-7-[[1,21-diamino-11-[3-(6-aminohexylamino)-3-oxopropyl]-8,14-dioxohenicosan-11-yl]amino]-7-oxo-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanoyl]amino]-N,N'-bis(6-aminohexyl)-4-[3-(6-aminohexylamino)-3-oxopropyl]heptanediamide
CID 58479099
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide?
The IUPAC name of 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide (CID 58150420) is 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide.
What is the SMILES notation for 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide?
The canonical SMILES for 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide is [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC(=O)CCSSc2ccccn2)c(O)c1.
What is the InChIKey of 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide?
The InChIKey is AYJMIEBIDKLYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c21-25-24-15-8-9-17(18(27)14-15)20(28)23-12-4-1-2-6-16(26)10-13-29-30-19-7-3-5-11-22-19/h3,5,7-9,11,14,27H,1-2,4,6,10,12-13H2,(H,23,28).
What are the key properties of 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide?
4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-hydroxy-N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]benzamide is sourced from PubChem (CID 58150420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).