2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine

C24H28N4O3S — CID 162300903

IUPAC2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine
SMILESO=C(CCCCN(Cc1ccccn1)Cc1ccccn1)Cc1ccc(NS(=O)O)cc1
InChIInChI=1S/C24H28N4O3S/c29-24(17-20-10-12-21(13-11-20)27-32(30)31)9-3-6-16-28(18-22-7-1-4-14-25-22)19-23-8-2-5-15-26-23/h1-2,4-5,7-8,10-15,27H,3,6,9,16-19H2,(H,30,31)
InChIKeyAEPDDTVFSKXRMJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.01
Rot. Bonds13

About 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine

2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine (PubChem CID 162300903) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine.

Molecular Properties

Compound Name2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine
PubChem CID162300903
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine
SMILESO=C(CCCCN(Cc1ccccn1)Cc1ccccn1)Cc1ccc(NS(=O)O)cc1
InChIInChI=1S/C24H28N4O3S/c29-24(17-20-10-12-21(13-11-20)27-32(30)31)9-3-6-16-28(18-22-7-1-4-14-25-22)19-23-8-2-5-15-26-23/h1-2,4-5,7-8,10-15,27H,3,6,9,16-19H2,(H,30,31)
InChIKeyAEPDDTVFSKXRMJ-UHFFFAOYSA-N
XLogP4.01
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine with MolForge

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Related Compounds

8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
CID 135128759
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
6-[methyl(pyridin-2-ylmethyl)amino]hexan-2-one
CID 62051224
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine?
The IUPAC name of 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine (CID 162300903) is 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine.
What is the SMILES notation for 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine?
The canonical SMILES for 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine is O=C(CCCCN(Cc1ccccn1)Cc1ccccn1)Cc1ccc(NS(=O)O)cc1.
What is the InChIKey of 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine?
The InChIKey is AEPDDTVFSKXRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c29-24(17-20-10-12-21(13-11-20)27-32(30)31)9-3-6-16-28(18-22-7-1-4-14-25-22)19-23-8-2-5-15-26-23/h1-2,4-5,7-8,10-15,27H,3,6,9,16-19H2,(H,30,31).
What are the key properties of 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine?
2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine has a molecular weight of 452.58 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-oxo-6-[4-(sulfinoamino)phenyl]hexyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine is sourced from PubChem (CID 162300903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).