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

C27H24ClN7O2S — CID 162674185

IUPAC4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCN(C)c1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H24ClN7O2S/c1-34(2)21-9-3-18(4-10-21)15-32-33-26-25-24(19-5-7-20(28)8-6-19)16-35(27(25)31-17-30-26)22-11-13-23(14-12-22)38(29,36)37/h3-17H,1-2H3,(H2,29,36,37)(H,30,31,33)/b32-15+
InChIKeyHYSWJWUKPITTJW-VWJSQJICSA-N
MW546.06 g/mol
LogP4.90
Rot. Bonds7

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

4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162674185) has the molecular formula C27H24ClN7O2S and a molecular weight of 546.06 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162674185
Molecular FormulaC27H24ClN7O2S
Molecular Weight546.06 g/mol
Exact Mass545.14
IUPAC Name4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCN(C)c1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H24ClN7O2S/c1-34(2)21-9-3-18(4-10-21)15-32-33-26-25-24(19-5-7-20(28)8-6-19)16-35(27(25)31-17-30-26)22-11-13-23(14-12-22)38(29,36)37/h3-17H,1-2H3,(H2,29,36,37)(H,30,31,33)/b32-15+
InChIKeyHYSWJWUKPITTJW-VWJSQJICSA-N
XLogP4.90
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', '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 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162674185) is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is CN(C)c1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is HYSWJWUKPITTJW-VWJSQJICSA-N. The full InChI is InChI=1S/C27H24ClN7O2S/c1-34(2)21-9-3-18(4-10-21)15-32-33-26-25-24(19-5-7-20(28)8-6-19)16-35(27(25)31-17-30-26)22-11-13-23(14-12-22)38(29,36)37/h3-17H,1-2H3,(H2,29,36,37)(H,30,31,33)/b32-15+.
What are the key properties of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 546.06 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162674185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).