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

C25H19ClN6O2S — CID 162670037

IUPAC4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H19ClN6O2S/c26-19-8-6-18(7-9-19)22-15-32(20-10-12-21(13-11-20)35(27,33)34)25-23(22)24(28-16-29-25)31-30-14-17-4-2-1-3-5-17/h1-16H,(H2,27,33,34)(H,28,29,31)/b30-14+
InChIKeyAYKMIZNOPIHXLV-AMVVHIIESA-N
MW502.99 g/mol
LogP4.83
Rot. Bonds6

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

4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162670037) has the molecular formula C25H19ClN6O2S and a molecular weight of 502.99 g/mol. Its IUPAC name is 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162670037
Molecular FormulaC25H19ClN6O2S
Molecular Weight502.99 g/mol
Exact Mass502.10
IUPAC Name4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H19ClN6O2S/c26-19-8-6-18(7-9-19)22-15-32(20-10-12-21(13-11-20)35(27,33)34)25-23(22)24(28-16-29-25)31-30-14-17-4-2-1-3-5-17/h1-16H,(H2,27,33,34)(H,28,29,31)/b30-14+
InChIKeyAYKMIZNOPIHXLV-AMVVHIIESA-N
XLogP4.83
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.99
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162670037) is 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccccc4)ncnc32)cc1.
What is the InChIKey of 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is AYKMIZNOPIHXLV-AMVVHIIESA-N. The full InChI is InChI=1S/C25H19ClN6O2S/c26-19-8-6-18(7-9-19)22-15-32(20-10-12-21(13-11-20)35(27,33)34)25-23(22)24(28-16-29-25)31-30-14-17-4-2-1-3-5-17/h1-16H,(H2,27,33,34)(H,28,29,31)/b30-14+.
What are the key properties of 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 502.99 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E)-2-benzylidenehydrazinyl]-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162670037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).