3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide

C23H27N5O4S — CID 155210228

IUPAC3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23COC(CO)(C2)C3)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1
InChIInChI=1S/C23H27N5O4S/c1-14-4-5-17(33(30,31)27-22-10-23(11-22,12-29)32-13-22)7-18(14)16-6-19(21(24)25-8-16)20-9-28(3)26-15(20)2/h4-9,27,29H,10-13H2,1-3H3,(H2,24,25)
InChIKeyWTCVFZICIOUYRI-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.92
Rot. Bonds6

About 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide

3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide (PubChem CID 155210228) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
PubChem CID155210228
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23COC(CO)(C2)C3)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1
InChIInChI=1S/C23H27N5O4S/c1-14-4-5-17(33(30,31)27-22-10-23(11-22,12-29)32-13-22)7-18(14)16-6-19(21(24)25-8-16)20-9-28(3)26-15(20)2/h4-9,27,29H,10-13H2,1-3H3,(H2,24,25)
InChIKeyWTCVFZICIOUYRI-UHFFFAOYSA-N
XLogP1.92
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide
CID 155210333
3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
CID 118469942
3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155210352
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470166
3-[5-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-4-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 118470485
3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470498
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide
CID 134166359
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N,4-dimethylbenzenesulfonamide
CID 139499925
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 126512349
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
CID 118469990
3-[6-amino-5-(2-methyltriazol-4-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide;hydrochloride
CID 126512458
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
CID 126512423

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide (CID 155210228) is 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC23COC(CO)(C2)C3)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1.
What is the InChIKey of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is WTCVFZICIOUYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14-4-5-17(33(30,31)27-22-10-23(11-22,12-29)32-13-22)7-18(14)16-6-19(21(24)25-8-16)20-9-28(3)26-15(20)2/h4-9,27,29H,10-13H2,1-3H3,(H2,24,25).
What are the key properties of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 469.57 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155210228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).