N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide

C23H18F2N4O2S — CID 90115141

IUPACN-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncnc3[nH]c(C4=CCCC4)cc23)c(F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N4O2S/c24-15-5-8-17(9-6-15)32(30,31)29-16-7-10-18(20(25)11-16)22-19-12-21(14-3-1-2-4-14)28-23(19)27-13-26-22/h3,5-13,29H,1-2,4H2,(H,26,27,28)
InChIKeyGTSMWKWPOQMWFH-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.27
Rot. Bonds5

About N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide

N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 90115141) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
PubChem CID90115141
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC NameN-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncnc3[nH]c(C4=CCCC4)cc23)c(F)c1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2N4O2S/c24-15-5-8-17(9-6-15)32(30,31)29-16-7-10-18(20(25)11-16)22-19-12-21(14-3-1-2-4-14)28-23(19)27-13-26-22/h3,5-13,29H,1-2,4H2,(H,26,27,28)
InChIKeyGTSMWKWPOQMWFH-UHFFFAOYSA-N
XLogP5.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 90114318
4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
CID 90114441
N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
CID 90114858
N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide
CID 90115007
N-(3,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 711099
N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 90114852
N-(9H-fluoren-2-yl)-4-fluorobenzenesulfonamide
CID 3457816
4-[4-(3-amino-4-fluoro-2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 89392835
6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86271007
6-[4-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]phenyl]-4-(2-fluoro-4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 176549818
4-amino-N-(3,4-difluorophenyl)benzenesulfonamide
CID 16790684
4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524858

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide (CID 90115141) is N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(-c2ncnc3[nH]c(C4=CCCC4)cc23)c(F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
The InChIKey is GTSMWKWPOQMWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-15-5-8-17(9-6-15)32(30,31)29-16-7-10-18(20(25)11-16)22-19-12-21(14-3-1-2-4-14)28-23(19)27-13-26-22/h3,5-13,29H,1-2,4H2,(H,26,27,28).
What are the key properties of N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide?
N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 452.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(cyclopenten-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90115141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).