2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide

C20H18FN5O3S — CID 90326411

IUPAC2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
SMILESC[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C#N)n2)c(F)c1
InChIInChI=1S/C20H18FN5O3S/c1-12(27)10-25-30(28,29)19-5-3-2-4-14(19)13-6-7-15(16(21)8-13)18-11-24-20(23)17(9-22)26-18/h2-8,11-12,25,27H,10H2,1H3,(H2,23,24)/t12-/m0/s1
InChIKeyYDIABEOJTWQJAQ-LBPRGKRZSA-N
MW427.46 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide

2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide (PubChem CID 90326411) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
PubChem CID90326411
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
SMILESC[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C#N)n2)c(F)c1
InChIInChI=1S/C20H18FN5O3S/c1-12(27)10-25-30(28,29)19-5-3-2-4-14(19)13-6-7-15(16(21)8-13)18-11-24-20(23)17(9-22)26-18/h2-8,11-12,25,27H,10H2,1H3,(H2,23,24)/t12-/m0/s1
InChIKeyYDIABEOJTWQJAQ-LBPRGKRZSA-N
XLogP2.06
TPSA141.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide (CID 90326411) is 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide is C[C@H](O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C#N)n2)c(F)c1.
What is the InChIKey of 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
The InChIKey is YDIABEOJTWQJAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-12(27)10-25-30(28,29)19-5-3-2-4-14(19)13-6-7-15(16(21)8-13)18-11-24-20(23)17(9-22)26-18/h2-8,11-12,25,27H,10H2,1H3,(H2,23,24)/t12-/m0/s1.
What are the key properties of 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide?
2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-6-cyanopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 90326411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).