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

C26H21ClN6O4S — CID 162649462

IUPAC4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCOc1cc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C26H21ClN6O4S/c1-37-23-12-16(2-11-22(23)34)13-31-32-25-24-21(17-3-5-18(27)6-4-17)14-33(26(24)30-15-29-25)19-7-9-20(10-8-19)38(28,35)36/h2-15,34H,1H3,(H2,28,35,36)(H,29,30,32)/b31-13+
InChIKeyFIIAWOKNGQJSAR-IURWMYGYSA-N
MW549.01 g/mol
LogP4.55
Rot. Bonds7

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

4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162649462) has the molecular formula C26H21ClN6O4S and a molecular weight of 549.01 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162649462
Molecular FormulaC26H21ClN6O4S
Molecular Weight549.01 g/mol
Exact Mass548.10
IUPAC Name4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCOc1cc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C26H21ClN6O4S/c1-37-23-12-16(2-11-22(23)34)13-31-32-25-24-21(17-3-5-18(27)6-4-17)14-33(26(24)30-15-29-25)19-7-9-20(10-8-19)38(28,35)36/h2-15,34H,1H3,(H2,28,35,36)(H,29,30,32)/b31-13+
InChIKeyFIIAWOKNGQJSAR-IURWMYGYSA-N
XLogP4.55
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.01
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162647540
4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162650721
4-[5-(4-chlorophenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162664500
4-[5-(4-Chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162673033
4-[4-(4-Chlorophenyl)-3-cyano-2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 172045111
4-[(E)-[[1-(4-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 166451539
4-[(Z)-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 136330200
4-[[[7-(3-Chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 136330201

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162649462) is 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is COc1cc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)ccc1O.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is FIIAWOKNGQJSAR-IURWMYGYSA-N. The full InChI is InChI=1S/C26H21ClN6O4S/c1-37-23-12-16(2-11-22(23)34)13-31-32-25-24-21(17-3-5-18(27)6-4-17)14-33(26(24)30-15-29-25)19-7-9-20(10-8-19)38(28,35)36/h2-15,34H,1H3,(H2,28,35,36)(H,29,30,32)/b31-13+.
What are the key properties of 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 549.01 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162649462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).