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

C25H20ClN5O3S — CID 162673033

IUPAC4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCOc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H20ClN5O3S/c1-34-20-10-6-18(7-11-20)30-24-23-22(16-2-4-17(26)5-3-16)14-31(25(23)29-15-28-24)19-8-12-21(13-9-19)35(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30)
InChIKeyDPWJXZSJOPCILT-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.14
Rot. Bonds6

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

4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162673033) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162673033
Molecular FormulaC25H20ClN5O3S
Molecular Weight505.99 g/mol
Exact Mass505.10
IUPAC Name4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCOc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H20ClN5O3S/c1-34-20-10-6-18(7-11-20)30-24-23-22(16-2-4-17(26)5-3-16)14-31(25(23)29-15-28-24)19-8-12-21(13-9-19)35(27,32)33/h2-15H,1H3,(H2,27,32,33)(H,28,29,30)
InChIKeyDPWJXZSJOPCILT-UHFFFAOYSA-N
XLogP5.14
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162673033) is 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is COc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is DPWJXZSJOPCILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-34-20-10-6-18(7-11-20)30-24-23-22(16-2-4-17(26)5-3-16)14-31(25(23)29-15-28-24)19-8-12-21(13-9-19)35(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-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 505.99 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-(4-methoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162673033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).