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

C24H22F2N4O4S — CID 53237745

IUPACN-[3-(4-ethoxy-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(OCC)c34)c2F)cc1
InChIInChI=1S/C24H22F2N4O4S/c1-3-5-14-6-8-15(9-7-14)35(32,33)30-18-11-10-17(25)20(21(18)26)22(31)16-12-27-23-19(16)24(34-4-2)29-13-28-23/h6-13,30H,3-5H2,1-2H3,(H,27,28,29)
InChIKeyKJQUSUVKIGOFGQ-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.62
Rot. Bonds9

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

N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide (PubChem CID 53237745) has the molecular formula C24H22F2N4O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide
PubChem CID53237745
Molecular FormulaC24H22F2N4O4S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC NameN-[3-(4-ethoxy-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(OCC)c34)c2F)cc1
InChIInChI=1S/C24H22F2N4O4S/c1-3-5-14-6-8-15(9-7-14)35(32,33)30-18-11-10-17(25)20(21(18)26)22(31)16-12-27-23-19(16)24(34-4-2)29-13-28-23/h6-13,30H,3-5H2,1-2H3,(H,27,28,29)
InChIKeyKJQUSUVKIGOFGQ-UHFFFAOYSA-N
XLogP4.62
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide (CID 53237745) is N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-ethoxy-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(OCC)c34)c2F)cc1.
What is the InChIKey of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The InChIKey is KJQUSUVKIGOFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4S/c1-3-5-14-6-8-15(9-7-14)35(32,33)30-18-11-10-17(25)20(21(18)26)22(31)16-12-27-23-19(16)24(34-4-2)29-13-28-23/h6-13,30H,3-5H2,1-2H3,(H,27,28,29).
What are the key properties of N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide has a molecular weight of 500.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 53237745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).