4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one

C21H26ClN5O4S — CID 118137058

IUPAC4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc(CN3CCN(/C(N)=C/C=C(\N)Cl)CC3)c(O)c2=O)cc1
InChIInChI=1S/C21H26ClN5O4S/c1-15-2-4-17(5-3-15)32(30,31)27-9-8-16(20(28)21(27)29)14-25-10-12-26(13-11-25)19(24)7-6-18(22)23/h2-9,28H,10-14,23-24H2,1H3/b18-6-,19-7+
InChIKeyJDVVQJPPPBNCFM-BGOPHSEASA-N
MW479.99 g/mol
LogP1.06
Rot. Bonds6

About 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one

4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one (PubChem CID 118137058) has the molecular formula C21H26ClN5O4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one.

Molecular Properties

Compound Name4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
PubChem CID118137058
Molecular FormulaC21H26ClN5O4S
Molecular Weight479.99 g/mol
Exact Mass479.14
IUPAC Name4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc(CN3CCN(/C(N)=C/C=C(\N)Cl)CC3)c(O)c2=O)cc1
InChIInChI=1S/C21H26ClN5O4S/c1-15-2-4-17(5-3-15)32(30,31)27-9-8-16(20(28)21(27)29)14-25-10-12-26(13-11-25)19(24)7-6-18(22)23/h2-9,28H,10-14,23-24H2,1H3/b18-6-,19-7+
InChIKeyJDVVQJPPPBNCFM-BGOPHSEASA-N
XLogP1.06
TPSA134.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
The IUPAC name of 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one (CID 118137058) is 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one.
What is the SMILES notation for 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
The canonical SMILES for 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one is Cc1ccc(S(=O)(=O)n2ccc(CN3CCN(/C(N)=C/C=C(\N)Cl)CC3)c(O)c2=O)cc1.
What is the InChIKey of 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
The InChIKey is JDVVQJPPPBNCFM-BGOPHSEASA-N. The full InChI is InChI=1S/C21H26ClN5O4S/c1-15-2-4-17(5-3-15)32(30,31)27-9-8-16(20(28)21(27)29)14-25-10-12-26(13-11-25)19(24)7-6-18(22)23/h2-9,28H,10-14,23-24H2,1H3/b18-6-,19-7+.
What are the key properties of 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one has a molecular weight of 479.99 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one is sourced from PubChem (CID 118137058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).