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

C18H15ClN6O2S — CID 162653742

IUPAC4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H15ClN6O2S/c19-12-3-1-11(2-4-12)15-9-25(18-16(15)17(24-20)22-10-23-18)13-5-7-14(8-6-13)28(21,26)27/h1-10H,20H2,(H2,21,26,27)(H,22,23,24)
InChIKeyGJFYUNZYSZQCNC-UHFFFAOYSA-N
MW414.88 g/mol
LogP2.67
Rot. Bonds4

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

4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162653742) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162653742
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H15ClN6O2S/c19-12-3-1-11(2-4-12)15-9-25(18-16(15)17(24-20)22-10-23-18)13-5-7-14(8-6-13)28(21,26)27/h1-10H,20H2,(H2,21,26,27)(H,22,23,24)
InChIKeyGJFYUNZYSZQCNC-UHFFFAOYSA-N
XLogP2.67
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-(2-Chloro-5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 141461656
N-[2-chloro-5-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461669
3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 54675413
3-[[5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648329
N-[4-(3-Amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-phenyl]-5-chloro-2-cyano-benzenesulfonamide
CID 86268374
US9718825, Example 445
CID 90421170
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 118720604
Cdk2-IN-11
CID 162395828
4-[5-(4-Chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162649664
4-[3-Amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162653136
4-[5-(4-Chlorophenyl)-4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162657660

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162653742) is 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is GJFYUNZYSZQCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c19-12-3-1-11(2-4-12)15-9-25(18-16(15)17(24-20)22-10-23-18)13-5-7-14(8-6-13)28(21,26)27/h1-10H,20H2,(H2,21,26,27)(H,22,23,24).
What are the key properties of 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 414.88 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162653742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).