N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide

C22H18F2N4O4S — CID 53238437

IUPACN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cc1
InChIInChI=1S/C22H18F2N4O4S/c1-3-12-4-6-13(7-5-12)33(30,31)28-16-9-8-15(23)18(19(16)24)20(29)14-10-25-21-17(14)22(32-2)27-11-26-21/h4-11,28H,3H2,1-2H3,(H,25,26,27)
InChIKeyPFIIFWSYZSZPOA-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.84
Rot. Bonds7

About N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide (PubChem CID 53238437) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide
PubChem CID53238437
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cc1
InChIInChI=1S/C22H18F2N4O4S/c1-3-12-4-6-13(7-5-12)33(30,31)28-16-9-8-15(23)18(19(16)24)20(29)14-10-25-21-17(14)22(32-2)27-11-26-21/h4-11,28H,3H2,1-2H3,(H,25,26,27)
InChIKeyPFIIFWSYZSZPOA-UHFFFAOYSA-N
XLogP3.84
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide (CID 53238437) is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide?
The InChIKey is PFIIFWSYZSZPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-3-12-4-6-13(7-5-12)33(30,31)28-16-9-8-15(23)18(19(16)24)20(29)14-10-25-21-17(14)22(32-2)27-11-26-21/h4-11,28H,3H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide has a molecular weight of 472.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 53238437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).