N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide

C22H17ClF2N4O3S — CID 53237746

IUPACN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1
InChIInChI=1S/C22H17ClF2N4O3S/c1-2-3-12-4-6-13(7-5-12)33(31,32)29-16-9-8-15(24)18(19(16)25)20(30)14-10-26-22-17(14)21(23)27-11-28-22/h4-11,29H,2-3H2,1H3,(H,26,27,28)
InChIKeyWLPFZVLMFBVNJD-UHFFFAOYSA-N
MW490.92 g/mol
LogP4.87
Rot. Bonds7

About N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide (PubChem CID 53237746) has the molecular formula C22H17ClF2N4O3S and a molecular weight of 490.92 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide
PubChem CID53237746
Molecular FormulaC22H17ClF2N4O3S
Molecular Weight490.92 g/mol
Exact Mass490.07
IUPAC NameN-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1
InChIInChI=1S/C22H17ClF2N4O3S/c1-2-3-12-4-6-13(7-5-12)33(31,32)29-16-9-8-15(24)18(19(16)25)20(30)14-10-26-22-17(14)21(23)27-11-28-22/h4-11,29H,2-3H2,1H3,(H,26,27,28)
InChIKeyWLPFZVLMFBVNJD-UHFFFAOYSA-N
XLogP4.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide (CID 53237746) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1.
What is the InChIKey of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The InChIKey is WLPFZVLMFBVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S/c1-2-3-12-4-6-13(7-5-12)33(31,32)29-16-9-8-15(24)18(19(16)25)20(30)14-10-26-22-17(14)21(23)27-11-28-22/h4-11,29H,2-3H2,1H3,(H,26,27,28).
What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide has a molecular weight of 490.92 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 53237746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).