3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

C18H22N6O3S — CID 118470885

IUPAC3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1cn(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)cn1
InChIInChI=1S/C18H22N6O3S/c1-12-4-5-14(28(26,27)22-6-3-7-25)8-15(12)16-9-20-17(19)18(23-16)24-10-13(2)21-11-24/h4-5,8-11,22,25H,3,6-7H2,1-2H3,(H2,19,20)
InChIKeyXYGRJAXICMRYEO-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.19
Rot. Bonds7

About 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (PubChem CID 118470885) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
PubChem CID118470885
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1cn(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)cn1
InChIInChI=1S/C18H22N6O3S/c1-12-4-5-14(28(26,27)22-6-3-7-25)8-15(12)16-9-20-17(19)18(23-16)24-10-13(2)21-11-24/h4-5,8-11,22,25H,3,6-7H2,1-2H3,(H2,19,20)
InChIKeyXYGRJAXICMRYEO-UHFFFAOYSA-N
XLogP1.19
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-amino-6-pyrazol-1-ylpyrazin-2-yl)-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 118470797
1-[[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]methyl]cyclopropane-1-carboxamide
CID 126570051
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 126569996
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]benzenesulfonamide;sulfane
CID 157460188
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 126570064
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-cyclobutyl-4-methylbenzenesulfonamide
CID 126570016
3-[5-amino-6-(2-methyl-4-pyridinyl)pyrazin-2-yl]-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide;sulfane
CID 161344874
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
CID 164607355
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 118470485
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[[(3S)-4-methylmorpholin-3-yl]methyl]benzenesulfonamide
CID 118470369
3-[5-amino-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]-N-(4-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 135134432

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (CID 118470885) is 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is Cc1cn(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)cn1.
What is the InChIKey of 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The InChIKey is XYGRJAXICMRYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-4-5-14(28(26,27)22-6-3-7-25)8-15(12)16-9-20-17(19)18(23-16)24-10-13(2)21-11-24/h4-5,8-11,22,25H,3,6-7H2,1-2H3,(H2,19,20).
What are the key properties of 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(4-methylimidazol-1-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).