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

C22H21FN4O2S — CID 90314724

IUPACN,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C22H21FN4O2S/c1-3-27(4-2)30(28,29)21-8-6-5-7-16(21)15-9-10-17(18(23)13-15)20-14-25-22-19(26-20)11-12-24-22/h5-14H,3-4H2,1-2H3,(H,24,25)
InChIKeyIWZFWJNIEKIDPA-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.46
Rot. Bonds6

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

N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide (PubChem CID 90314724) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide
PubChem CID90314724
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1
InChIInChI=1S/C22H21FN4O2S/c1-3-27(4-2)30(28,29)21-8-6-5-7-16(21)15-9-10-17(18(23)13-15)20-14-25-22-19(26-20)11-12-24-22/h5-14H,3-4H2,1-2H3,(H,24,25)
InChIKeyIWZFWJNIEKIDPA-UHFFFAOYSA-N
XLogP4.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.46
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 N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide (CID 90314724) is N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1.
What is the InChIKey of N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is IWZFWJNIEKIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-3-27(4-2)30(28,29)21-8-6-5-7-16(21)15-9-10-17(18(23)13-15)20-14-25-22-19(26-20)11-12-24-22/h5-14H,3-4H2,1-2H3,(H,24,25).
What are the key properties of N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide?
N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90314724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).