4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C25H19ClN6O3S — CID 162664500

IUPAC4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4O)ncnc32)cc1
InChIInChI=1S/C25H19ClN6O3S/c26-18-7-5-16(6-8-18)21-14-32(19-9-11-20(12-10-19)36(27,34)35)25-23(21)24(28-15-29-25)31-30-13-17-3-1-2-4-22(17)33/h1-15,33H,(H2,27,34,35)(H,28,29,31)/b30-13+
InChIKeyXQUCIQZTYLFDGB-VVEOGCPPSA-N
MW518.99 g/mol
LogP4.54
Rot. Bonds6

About 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162664500) has the molecular formula C25H19ClN6O3S and a molecular weight of 518.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162664500
Molecular FormulaC25H19ClN6O3S
Molecular Weight518.99 g/mol
Exact Mass518.09
IUPAC Name4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4O)ncnc32)cc1
InChIInChI=1S/C25H19ClN6O3S/c26-18-7-5-16(6-8-18)21-14-32(19-9-11-20(12-10-19)36(27,34)35)25-23(21)24(28-15-29-25)31-30-13-17-3-1-2-4-22(17)33/h1-15,33H,(H2,27,34,35)(H,28,29,31)/b30-13+
InChIKeyXQUCIQZTYLFDGB-VVEOGCPPSA-N
XLogP4.54
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162649462
4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162650721
4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162670037
4-[5-(4-Chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162673033
4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162674185
US10918642, Cmpd # 67
CID 132256709
[4-[7-Amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate
CID 11685025
3-[3-(4-chloro-3-hydroxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylbenzenesulfonamide
CID 44223557
4-[[6-(2-Chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzenesulfonamide
CID 46892005
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxyphenyl]-4-chlorobenzenesulfonamide
CID 70799150
4-[(Z)-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 136330238
4-[[[7-(3-Chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 136330239

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162664500) is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4O)ncnc32)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is XQUCIQZTYLFDGB-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H19ClN6O3S/c26-18-7-5-16(6-8-18)21-14-32(19-9-11-20(12-10-19)36(27,34)35)25-23(21)24(28-15-29-25)31-30-13-17-3-1-2-4-22(17)33/h1-15,33H,(H2,27,34,35)(H,28,29,31)/b30-13+.
What are the key properties of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 518.99 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).