N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen

C22H25N3O3S — CID 177019432

IUPACN-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
SMILES[H]/N=C(C=C)/C=C(\C=C)c1ccnc(CNC(=O)c2ccc(C)c(S(C)(=O)=O)c2)c1.[H][H]
InChIInChI=1S/C22H23N3O3S.H2/c1-5-16(11-19(23)6-2)17-9-10-24-20(12-17)14-25-22(26)18-8-7-15(3)21(13-18)29(4,27)28;/h5-13,23H,1-2,14H2,3-4H3,(H,25,26);1H/b16-11+,23-19+;
InChIKeyKGOBTUPMMKMJKT-JWNFBNNQSA-N
MW411.53 g/mol
LogP3.74
Rot. Bonds8

About N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen

N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen (PubChem CID 177019432) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
PubChem CID177019432
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
SMILES[H]/N=C(C=C)/C=C(\C=C)c1ccnc(CNC(=O)c2ccc(C)c(S(C)(=O)=O)c2)c1.[H][H]
InChIInChI=1S/C22H23N3O3S.H2/c1-5-16(11-19(23)6-2)17-9-10-24-20(12-17)14-25-22(26)18-8-7-15(3)21(13-18)29(4,27)28;/h5-13,23H,1-2,14H2,3-4H3,(H,25,26);1H/b16-11+,23-19+;
InChIKeyKGOBTUPMMKMJKT-JWNFBNNQSA-N
XLogP3.74
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[4-(1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-pyridinyl]methyl]-3-methylsulfonylbenzamide
CID 177019450
N-[[4-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 177019414
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
4-methyl-N-[2-(methylamino)ethyl]-3-methylsulfonylbenzamide
CID 119501364
N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-formyl-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen
CID 176665222
N-(3,3-diphenylpropyl)-4-methyl-3-methylsulfonylbenzamide
CID 46488801
N-[[6-(6-ethyl-2-pyridinyl)pyrido[3,2-c]pyridazin-3-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 164906932
2-[(dimethylcarbamoylamino)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 112522300
N-[4-(1H-imidazol-2-yl)butyl]-4-methyl-3-methylsulfonylbenzamide
CID 138047388
N-[[2-[6-(1,1-dioxo-1,3-thiazinan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 176665279
2-(aminomethyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 114325900
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 55948650

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?
The IUPAC name of N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen (CID 177019432) is N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen.
What is the SMILES notation for N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?
The canonical SMILES for N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen is [H]/N=C(C=C)/C=C(\C=C)c1ccnc(CNC(=O)c2ccc(C)c(S(C)(=O)=O)c2)c1.[H][H].
What is the InChIKey of N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?
The InChIKey is KGOBTUPMMKMJKT-JWNFBNNQSA-N. The full InChI is InChI=1S/C22H23N3O3S.H2/c1-5-16(11-19(23)6-2)17-9-10-24-20(12-17)14-25-22(26)18-8-7-15(3)21(13-18)29(4,27)28;/h5-13,23H,1-2,14H2,3-4H3,(H,25,26);1H/b16-11+,23-19+;.
What are the key properties of N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen?
N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen has a molecular weight of 411.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3E)-5-iminohepta-1,3,6-trien-3-yl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide;molecular hydrogen is sourced from PubChem (CID 177019432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).