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

C21H25ClN4O4S — CID 126512138

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

3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride (PubChem CID 126512138) 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-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride
• PubChem CID: 126512138
• Molecular Formula: C21H25ClN4O4S
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.13
• IUPAC Name: 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride
• SMILES: Cc1cc(-c2cc(-c3cc(S(=O)(=O)NC[C@H]4CCOC4)ccc3C)cnc2N)on1.Cl
• InChI: InChI=1S/C21H24N4O4S.ClH/c1-13-3-4-17(30(26,27)24-10-15-5-6-28-12-15)9-18(13)16-8-19(21(22)23-11-16)20-7-14(2)25-29-20;/h3-4,7-9,11,15,24H,5-6,10,12H2,1-2H3,(H2,22,23);1H/t15-;/m1./s1
• InChIKey: YNGMECVYGHDKNJ-XFULWGLBSA-N
• XLogP: 3.34
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(3R)-oxolan-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-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride (CID 126512138) is 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-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-[[(3R)-oxolan-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-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride is Cc1cc(-c2cc(-c3cc(S(=O)(=O)NC[C@H]4CCOC4)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-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride?

The InChIKey is YNGMECVYGHDKNJ-XFULWGLBSA-N. The full InChI is InChI=1S/C21H24N4O4S.ClH/c1-13-3-4-17(30(26,27)24-10-15-5-6-28-12-15)9-18(13)16-8-19(21(22)23-11-16)20-7-14(2)25-29-20;/h3-4,7-9,11,15,24H,5-6,10,12H2,1-2H3,(H2,22,23);1H/t15-;/m1./s1.

What are the key properties of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride?

3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-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-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 126512138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).