2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide

C20H17FN4O2S — CID 90314041

IUPAC2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C20H17FN4O2S/c1-25(2)28(26,27)19-6-4-3-5-14(19)13-7-8-15(16(21)11-13)18-12-23-20-17(24-18)9-10-22-20/h3-12H,1-2H3,(H,22,23)
InChIKeyPREDRWHWNBDJNO-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.68
Rot. Bonds4

About 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide

2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 90314041) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID90314041
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C20H17FN4O2S/c1-25(2)28(26,27)19-6-4-3-5-14(19)13-7-8-15(16(21)11-13)18-12-23-20-17(24-18)9-10-22-20/h3-12H,1-2H3,(H,22,23)
InChIKeyPREDRWHWNBDJNO-UHFFFAOYSA-N
XLogP3.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
CID 137348299
6-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538774
7-Benzyl-6-phenyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538796
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
CDK2 inhibitor 73
CID 123132899
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 57095243
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
CID 57344794
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide (CID 90314041) is 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PREDRWHWNBDJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-25(2)28(26,27)19-6-4-3-5-14(19)13-7-8-15(16(21)11-13)18-12-23-20-17(24-18)9-10-22-20/h3-12H,1-2H3,(H,22,23).
What are the key properties of 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide?
2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 396.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90314041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).