2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide

C26H25FN4O3S — CID 90313912

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C26H25FN4O3S/c1-17(26(32)18-8-4-3-5-9-18)31(2)35(33,34)24-11-7-6-10-20(24)19-12-13-21(22(27)14-19)23-15-30-25(28)16-29-23/h3-17,26,32H,1-2H3,(H2,28,30)/t17-,26+/m0/s1
InChIKeyZPTWAEKVKHYTEX-MRDQGFSESA-N
MW492.58 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 90313912) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
PubChem CID90313912
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C26H25FN4O3S/c1-17(26(32)18-8-4-3-5-9-18)31(2)35(33,34)24-11-7-6-10-20(24)19-12-13-21(22(27)14-19)23-15-30-25(28)16-29-23/h3-17,26,32H,1-2H3,(H2,28,30)/t17-,26+/m0/s1
InChIKeyZPTWAEKVKHYTEX-MRDQGFSESA-N
XLogP4.27
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide (CID 90313912) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is ZPTWAEKVKHYTEX-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-17(26(32)18-8-4-3-5-9-18)31(2)35(33,34)24-11-7-6-10-20(24)19-12-13-21(22(27)14-19)23-15-30-25(28)16-29-23/h3-17,26,32H,1-2H3,(H2,28,30)/t17-,26+/m0/s1.
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 492.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90313912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).