N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide

C21H17FN4O2S — CID 90114832

IUPACN-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1cccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIInChI=1S/C21H17FN4O2S/c22-15-6-4-13(5-7-15)19-11-18-20(23-12-24-21(18)25-19)14-2-1-3-17(10-14)29(27,28)26-16-8-9-16/h1-7,10-12,16,26H,8-9H2,(H,23,24,25)
InChIKeyMFVBWIAKQUNTKU-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.87
Rot. Bonds5

About N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide

N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 90114832) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
PubChem CID90114832
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1cccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIInChI=1S/C21H17FN4O2S/c22-15-6-4-13(5-7-15)19-11-18-20(23-12-24-21(18)25-19)14-2-1-3-17(10-14)29(27,28)26-16-8-9-16/h1-7,10-12,16,26H,8-9H2,(H,23,24,25)
InChIKeyMFVBWIAKQUNTKU-UHFFFAOYSA-N
XLogP3.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 90114852
N-(cyclopropylmethyl)-3-fluoro-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide
CID 90114858
3-chloro-N-[1-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzenesulfonamide
CID 90114488
N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide
CID 90115007
3-(6-amino-3-methyl-2-pyridinyl)-N-cyclopropylbenzenesulfonamide
CID 140766860
N-(4-aminocyclohexyl)-3-fluorobenzenesulfonamide;hydrochloride
CID 119970669
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
3-(6-aminopyridazin-3-yl)-N-cyclopropylbenzenesulfonamide
CID 178030384
N-cyclopropyl-3-(2-propan-2-yl-3-pyridinyl)benzenesulfonamide
CID 135215672
N-(4-bromocyclohexyl)-3-fluorobenzenesulfonamide
CID 113271378
3-(2-amino-1,3-thiazol-4-yl)-N-cyclopropylbenzenesulfonamide
CID 39404850
4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 176613917

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide (CID 90114832) is N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide is O=S(=O)(NC1CC1)c1cccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1.
What is the InChIKey of N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is MFVBWIAKQUNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-15-6-4-13(5-7-15)19-11-18-20(23-12-24-21(18)25-19)14-2-1-3-17(10-14)29(27,28)26-16-8-9-16/h1-7,10-12,16,26H,8-9H2,(H,23,24,25).
What are the key properties of N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide?
N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 408.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90114832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).