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

C23H20F2N4O3S — CID 53238438

IUPACN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1
InChIInChI=1S/C23H20F2N4O3S/c1-3-4-14-5-7-15(8-6-14)33(31,32)29-18-10-9-17(24)20(21(18)25)22(30)16-11-26-23-19(16)13(2)27-12-28-23/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyURXLQJODCOVBQC-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.53
Rot. Bonds7

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

N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide (PubChem CID 53238438) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
PubChem CID53238438
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1
InChIInChI=1S/C23H20F2N4O3S/c1-3-4-14-5-7-15(8-6-14)33(31,32)29-18-10-9-17(24)20(21(18)25)22(30)16-11-26-23-19(16)13(2)27-12-28-23/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyURXLQJODCOVBQC-UHFFFAOYSA-N
XLogP4.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide 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-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide (CID 53238438) is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
The InChIKey is URXLQJODCOVBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-3-4-14-5-7-15(8-6-14)33(31,32)29-18-10-9-17(24)20(21(18)25)22(30)16-11-26-23-19(16)13(2)27-12-28-23/h5-12,29H,3-4H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide has a molecular weight of 470.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 53238438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).