2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C22H22N6O5S — CID 91361297

IUPAC2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCNNC(=O)c1ccc(CNC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)cc1
InChIInChI=1S/C22H22N6O5S/c1-23-28-22(30)16-8-6-15(7-9-16)12-25-21(29)18-10-11-20(24-13-18)27-26-14-17-4-2-3-5-19(17)34(31,32)33/h2-11,13-14,23H,12H2,1H3,(H,24,27)(H,25,29)(H,28,30)(H,31,32,33)/b26-14-
InChIKeyXZQKKTBILYRDCC-WGARJPEWSA-N
MW482.52 g/mol
LogP1.57
Rot. Bonds9

About 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 91361297) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID91361297
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCNNC(=O)c1ccc(CNC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)cc1
InChIInChI=1S/C22H22N6O5S/c1-23-28-22(30)16-8-6-15(7-9-16)12-25-21(29)18-10-11-20(24-13-18)27-26-14-17-4-2-3-5-19(17)34(31,32)33/h2-11,13-14,23H,12H2,1H3,(H,24,27)(H,25,29)(H,28,30)(H,31,32,33)/b26-14-
InChIKeyXZQKKTBILYRDCC-WGARJPEWSA-N
XLogP1.57
TPSA161.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-[[[(2S)-2-amino-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 173214794
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813
2-[[[5-[[6-[(3-diphenylphosphanylbenzoyl)amino]-1-(methylamino)-1-oxohexan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59642072
2-[(E)-[[5-[3-[[1-[3-[(4-methylphenyl)methyl]-2H-chromen-7-yl]cyclopentanecarbonyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59078031
2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane
CID 173214754
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10148031
2-[(Z)-[[5-[[3-[(4S)-3-(hydroxycarbamoyl)-4-[4-[(4-methylphenyl)methoxy]piperidine-1-carbonyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59117541
N-benzyl-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109155596
N-benzyl-6-(4-tert-butylanilino)pyridine-3-carboxamide
CID 109155602
2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
CID 90749885
N-heptyl-6-[2-[[4-(hexylcarbamoyl)phenyl]methylidene]hydrazinyl]pyridine-3-carboxamide
CID 118332905
(2R)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 142212965

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 91361297) is 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CNNC(=O)c1ccc(CNC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)cc1.
What is the InChIKey of 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is XZQKKTBILYRDCC-WGARJPEWSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-23-28-22(30)16-8-6-15(7-9-16)12-25-21(29)18-10-11-20(24-13-18)27-26-14-17-4-2-3-5-19(17)34(31,32)33/h2-11,13-14,23H,12H2,1H3,(H,24,27)(H,25,29)(H,28,30)(H,31,32,33)/b26-14-.
What are the key properties of 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 482.52 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 91361297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).