3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride

C21H25ClN4O4S — CID 126512349

IUPAC3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(C)COC4)ccc3C)cnc2N)on1.Cl
InChIInChI=1S/C21H24N4O4S.ClH/c1-13-4-5-16(30(26,27)24-10-21(3)11-28-12-21)8-17(13)15-7-18(20(22)23-9-15)19-6-14(2)25-29-19;/h4-9,24H,10-12H2,1-3H3,(H2,22,23);1H
InChIKeyWFHIGYNPAALXBF-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.34
Rot. Bonds6

About 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride

3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride (PubChem CID 126512349) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride
PubChem CID126512349
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(C)COC4)ccc3C)cnc2N)on1.Cl
InChIInChI=1S/C21H24N4O4S.ClH/c1-13-4-5-16(30(26,27)24-10-21(3)11-28-12-21)8-17(13)15-7-18(20(22)23-9-15)19-6-14(2)25-29-19;/h4-9,24H,10-12H2,1-3H3,(H2,22,23);1H
InChIKeyWFHIGYNPAALXBF-UHFFFAOYSA-N
XLogP3.34
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-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-[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
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-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 118470041
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 118470402
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-(3-hydroxycyclopentyl)-4-methylbenzenesulfonamide
CID 118470154
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 126512348
5-[5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)pyridin-2-amine
CID 118470123
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 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) is 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride is Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(C)COC4)ccc3C)cnc2N)on1.Cl.
What is the InChIKey of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride?
The InChIKey is WFHIGYNPAALXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S.ClH/c1-13-4-5-16(30(26,27)24-10-21(3)11-28-12-21)8-17(13)15-7-18(20(22)23-9-15)19-6-14(2)25-29-19;/h4-9,24H,10-12H2,1-3H3,(H2,22,23);1H.
What are the key properties of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride?
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride has a molecular weight of 464.98 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 126512349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).