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

C25H23FN4O3S — CID 90312598

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H](CO)Cc3ccccc3)cc2F)cn1
InChIInChI=1S/C25H23FN4O3S/c26-22-13-18(10-11-21(22)23-14-29-25(27)15-28-23)20-8-4-5-9-24(20)34(32,33)30-19(16-31)12-17-6-2-1-3-7-17/h1-11,13-15,19,30-31H,12,16H2,(H2,27,29)/t19-/m0/s1
InChIKeyABLWFFHYEOLKAR-IBGZPJMESA-N
MW478.55 g/mol
LogP3.41
Rot. Bonds8

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

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 90312598) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID90312598
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H](CO)Cc3ccccc3)cc2F)cn1
InChIInChI=1S/C25H23FN4O3S/c26-22-13-18(10-11-21(22)23-14-29-25(27)15-28-23)20-8-4-5-9-24(20)34(32,33)30-19(16-31)12-17-6-2-1-3-7-17/h1-11,13-15,19,30-31H,12,16H2,(H2,27,29)/t19-/m0/s1
InChIKeyABLWFFHYEOLKAR-IBGZPJMESA-N
XLogP3.41
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide (CID 90312598) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H](CO)Cc3ccccc3)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is ABLWFFHYEOLKAR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN4O3S/c26-22-13-18(10-11-21(22)23-14-29-25(27)15-28-23)20-8-4-5-9-24(20)34(32,33)30-19(16-31)12-17-6-2-1-3-7-17/h1-11,13-15,19,30-31H,12,16H2,(H2,27,29)/t19-/m0/s1.
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 478.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90312598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).