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

C25H20ClN5O2S — CID 162649664

IUPAC4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCc1ccccc1Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-16-4-2-3-5-22(16)30-24-23-21(17-6-8-18(26)9-7-17)14-31(25(23)29-15-28-24)19-10-12-20(13-11-19)34(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30)
InChIKeyUYSXVNOVAJFVIL-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.44
Rot. Bonds5

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

4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162649664) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162649664
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCc1ccccc1Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-16-4-2-3-5-22(16)30-24-23-21(17-6-8-18(26)9-7-17)14-31(25(23)29-15-28-24)19-10-12-20(13-11-19)34(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30)
InChIKeyUYSXVNOVAJFVIL-UHFFFAOYSA-N
XLogP5.44
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162649664) is 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is Cc1ccccc1Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is UYSXVNOVAJFVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-16-4-2-3-5-22(16)30-24-23-21(17-6-8-18(26)9-7-17)14-31(25(23)29-15-28-24)19-10-12-20(13-11-19)34(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30).
What are the key properties of 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 489.99 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-(2-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162649664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).