N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide

C20H21N5O4S — CID 135517084

IUPACN-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O
InChIInChI=1S/C20H21N5O4S/c1-13-4-7-16(8-5-13)30(27,28)25-20-22-14(2)10-19(23-20)24-21-12-15-6-9-17(26)18(11-15)29-3/h4-12,26H,1-3H3,(H2,22,23,24,25)/b21-12+
InChIKeyPVIDJCORVZJLET-CIAFOILYSA-N
MW427.49 g/mol
LogP3.05
Rot. Bonds7

About N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 135517084) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID135517084
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O
InChIInChI=1S/C20H21N5O4S/c1-13-4-7-16(8-5-13)30(27,28)25-20-22-14(2)10-19(23-20)24-21-12-15-6-9-17(26)18(11-15)29-3/h4-12,26H,1-3H3,(H2,22,23,24,25)/b21-12+
InChIKeyPVIDJCORVZJLET-CIAFOILYSA-N
XLogP3.05
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 135517084) is N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide is COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O.
What is the InChIKey of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is PVIDJCORVZJLET-CIAFOILYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-13-4-7-16(8-5-13)30(27,28)25-20-22-14(2)10-19(23-20)24-21-12-15-6-9-17(26)18(11-15)29-3/h4-12,26H,1-3H3,(H2,22,23,24,25)/b21-12+.
What are the key properties of N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135517084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).