2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane

C25H25FN4O3S3 — CID 158522609

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3c4ccccc4C[C@@H]3O)cc2F)cn1.S.S
InChIInChI=1S/C25H21FN4O3S.2H2S/c26-20-11-16(9-10-19(20)21-13-29-24(27)14-28-21)17-6-3-4-8-23(17)34(32,33)30-25-18-7-2-1-5-15(18)12-22(25)31;;/h1-11,13-14,22,25,30-31H,12H2,(H2,27,29);2*1H2/t22-,25-;;/m0../s1
InChIKeyHMJYXCFRLUZKEP-SKCIXKRKSA-N
MW544.70 g/mol
LogP3.69
Rot. Bonds5

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane (PubChem CID 158522609) has the molecular formula C25H25FN4O3S3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane
PubChem CID158522609
Molecular FormulaC25H25FN4O3S3
Molecular Weight544.70 g/mol
Exact Mass544.11
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3c4ccccc4C[C@@H]3O)cc2F)cn1.S.S
InChIInChI=1S/C25H21FN4O3S.2H2S/c26-20-11-16(9-10-19(20)21-13-29-24(27)14-28-21)17-6-3-4-8-23(17)34(32,33)30-25-18-7-2-1-5-15(18)12-22(25)31;;/h1-11,13-14,22,25,30-31H,12H2,(H2,27,29);2*1H2/t22-,25-;;/m0../s1
InChIKeyHMJYXCFRLUZKEP-SKCIXKRKSA-N
XLogP3.69
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.69
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-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane (CID 158522609) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3c4ccccc4C[C@@H]3O)cc2F)cn1.S.S.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane?
The InChIKey is HMJYXCFRLUZKEP-SKCIXKRKSA-N. The full InChI is InChI=1S/C25H21FN4O3S.2H2S/c26-20-11-16(9-10-19(20)21-13-29-24(27)14-28-21)17-6-3-4-8-23(17)34(32,33)30-25-18-7-2-1-5-15(18)12-22(25)31;;/h1-11,13-14,22,25,30-31H,12H2,(H2,27,29);2*1H2/t22-,25-;;/m0../s1.
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane has a molecular weight of 544.70 g/mol, XLogP of 3.69, 5 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-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;sulfane is sourced from PubChem (CID 158522609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).