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

C22H18F2N4O3S — CID 53237976

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1
InChIInChI=1S/C22H18F2N4O3S/c1-3-13-4-6-14(7-5-13)32(30,31)28-17-9-8-16(23)19(20(17)24)21(29)15-10-25-22-18(15)12(2)26-11-27-22/h4-11,28H,3H2,1-2H3,(H,25,26,27)
InChIKeyJMADVECBUYWJMG-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.14
Rot. Bonds6

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

N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide (PubChem CID 53237976) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide
PubChem CID53237976
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC NameN-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1
InChIInChI=1S/C22H18F2N4O3S/c1-3-13-4-6-14(7-5-13)32(30,31)28-17-9-8-16(23)19(20(17)24)21(29)15-10-25-22-18(15)12(2)26-11-27-22/h4-11,28H,3H2,1-2H3,(H,25,26,27)
InChIKeyJMADVECBUYWJMG-UHFFFAOYSA-N
XLogP4.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-ethylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide (CID 53237976) is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide is CCc1ccc(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-ethylbenzenesulfonamide?
The InChIKey is JMADVECBUYWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-3-13-4-6-14(7-5-13)32(30,31)28-17-9-8-16(23)19(20(17)24)21(29)15-10-25-22-18(15)12(2)26-11-27-22/h4-11,28H,3H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethylbenzenesulfonamide has a molecular weight of 456.47 g/mol, XLogP of 4.14, 6 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-ethylbenzenesulfonamide is sourced from PubChem (CID 53237976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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