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

C22H18F2N4O4S — CID 53237972

IUPACN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c3F)c12
InChIInChI=1S/C22H18F2N4O4S/c1-11-6-12(2)8-13(7-11)33(30,31)28-16-5-4-15(23)18(19(16)24)20(29)14-9-25-21-17(14)22(32-3)27-10-26-21/h4-10,28H,1-3H3,(H,25,26,27)
InChIKeyKQOCOFXSXRGZPT-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.89
Rot. Bonds6

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

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide (PubChem CID 53237972) 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]-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide
PubChem CID53237972
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]-3,5-dimethylbenzenesulfonamide
SMILESCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c3F)c12
InChIInChI=1S/C22H18F2N4O4S/c1-11-6-12(2)8-13(7-11)33(30,31)28-16-5-4-15(23)18(19(16)24)20(29)14-9-25-21-17(14)22(32-3)27-10-26-21/h4-10,28H,1-3H3,(H,25,26,27)
InChIKeyKQOCOFXSXRGZPT-UHFFFAOYSA-N
XLogP3.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.89
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]-3,5-dimethylbenzenesulfonamide 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]-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide (CID 53237972) is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide is COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c3F)c12.
What is the InChIKey of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide?
The InChIKey is KQOCOFXSXRGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-11-6-12(2)8-13(7-11)33(30,31)28-16-5-4-15(23)18(19(16)24)20(29)14-9-25-21-17(14)22(32-3)27-10-26-21/h4-10,28H,1-3H3,(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]-3,5-dimethylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,5-dimethylbenzenesulfonamide has a molecular weight of 472.47 g/mol, XLogP of 3.89, 6 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]-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 53237972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).