3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide

C22H27N5O5S — CID 118470498

IUPAC3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1noc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)CCOCC4)ccc3C)cnc2N)n1
InChIInChI=1S/C22H27N5O5S/c1-14-3-4-17(33(29,30)25-12-22(13-28)5-7-31-8-6-22)10-18(14)16-9-19(20(23)24-11-16)21-26-15(2)27-32-21/h3-4,9-11,25,28H,5-8,12-13H2,1-2H3,(H2,23,24)
InChIKeyYPEHJQSANCKVPH-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.07
Rot. Bonds7

About 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide

3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 118470498) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID118470498
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1noc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)CCOCC4)ccc3C)cnc2N)n1
InChIInChI=1S/C22H27N5O5S/c1-14-3-4-17(33(29,30)25-12-22(13-28)5-7-31-8-6-22)10-18(14)16-9-19(20(23)24-11-16)21-26-15(2)27-32-21/h3-4,9-11,25,28H,5-8,12-13H2,1-2H3,(H2,23,24)
InChIKeyYPEHJQSANCKVPH-UHFFFAOYSA-N
XLogP2.07
TPSA153.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 118470135
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-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
CID 118469942
5-[5-(3-methoxy-3-methylazetidin-1-yl)sulfonyl-2-methylphenyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 118470263
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787
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]-4-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
CID 126512423
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride
CID 126512138
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N,4-dimethylbenzenesulfonamide
CID 139499925
5-[2-amino-5-[5-[(2-hydroxy-2-methylpropyl)sulfamoyl]-2-methylphenyl]-3-pyridinyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
CID 118470009

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 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) is 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide is Cc1noc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)CCOCC4)ccc3C)cnc2N)n1.
What is the InChIKey of 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is YPEHJQSANCKVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-14-3-4-17(33(29,30)25-12-22(13-28)5-7-31-8-6-22)10-18(14)16-9-19(20(23)24-11-16)21-26-15(2)27-32-21/h3-4,9-11,25,28H,5-8,12-13H2,1-2H3,(H2,23,24).
What are the key properties of 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).