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

C23H20F2N4O4S — CID 53238665

IUPACN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cc1
InChIInChI=1S/C23H20F2N4O4S/c1-3-4-13-5-7-14(8-6-13)34(31,32)29-17-10-9-16(24)19(20(17)25)21(30)15-11-26-22-18(15)23(33-2)28-12-27-22/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyHDXQEGCYNDHKHC-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.23
Rot. Bonds8

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

N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide (PubChem CID 53238665) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
PubChem CID53238665
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC NameN-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cc1
InChIInChI=1S/C23H20F2N4O4S/c1-3-4-13-5-7-14(8-6-13)34(31,32)29-17-10-9-16(24)19(20(17)25)21(30)15-11-26-22-18(15)23(33-2)28-12-27-22/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyHDXQEGCYNDHKHC-UHFFFAOYSA-N
XLogP4.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-4-propylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide (CID 53238665) is N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(OC)c34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
The InChIKey is HDXQEGCYNDHKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-3-4-13-5-7-14(8-6-13)34(31,32)29-17-10-9-16(24)19(20(17)25)21(30)15-11-26-22-18(15)23(33-2)28-12-27-22/h5-12,29H,3-4H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?
N-[2,4-difluoro-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide has a molecular weight of 486.50 g/mol, XLogP of 4.23, 8 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]-4-propylbenzenesulfonamide is sourced from PubChem (CID 53238665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).