2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide

C21H21FN4O2S — CID 90312981

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCC3CCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O2S/c22-18-10-15(8-9-17(18)19-12-25-21(23)13-24-19)16-6-1-2-7-20(16)29(27,28)26-11-14-4-3-5-14/h1-2,6-10,12-14,26H,3-5,11H2,(H2,23,25)
InChIKeyXBUVFFYYDBMFCO-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide (PubChem CID 90312981) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
PubChem CID90312981
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCC3CCC3)cc2F)cn1
InChIInChI=1S/C21H21FN4O2S/c22-18-10-15(8-9-17(18)19-12-25-21(23)13-24-19)16-6-1-2-7-20(16)29(27,28)26-11-14-4-3-5-14/h1-2,6-10,12-14,26H,3-5,11H2,(H2,23,25)
InChIKeyXBUVFFYYDBMFCO-UHFFFAOYSA-N
XLogP3.61
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylamino]ethyl]carbamate
CID 90326401
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2-oxoazepan-3-yl)-sulfanylmethyl]benzenesulfonamide
CID 123481480
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S)-2-hydroxy-1H-inden-1-yl]benzenesulfonamide
CID 130368214
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1-hydroxy-1-phenylpropan-2-yl)benzenesulfonamide
CID 135360356
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpyrrolidine-3,4-diol
CID 90314151
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane
CID 158522609
N-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]benzenesulfonamide
CID 90313395
5-[2-fluoro-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]phenyl]pyrazin-2-amine
CID 90314130
5-[4-[2-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]phenyl]-2-fluorophenyl]pyrazin-2-amine
CID 90313271
N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
CID 123704314
1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-N-ethylmethanesulfonamide
CID 90313025
5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine
CID 118606086

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide (CID 90312981) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCC3CCC3)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide?
The InChIKey is XBUVFFYYDBMFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-18-10-15(8-9-17(18)19-12-25-21(23)13-24-19)16-6-1-2-7-20(16)29(27,28)26-11-14-4-3-5-14/h1-2,6-10,12-14,26H,3-5,11H2,(H2,23,25).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(cyclobutylmethyl)benzenesulfonamide is sourced from PubChem (CID 90312981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).