N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C22H24Cl2N4O6S — CID 68581624

About N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 68581624) has the molecular formula C22H24Cl2N4O6S and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
• PubChem CID: 68581624
• Molecular Formula: C22H24Cl2N4O6S
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.08
• IUPAC Name: N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
• SMILES: O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C22H24Cl2N4O6S/c23-17-3-1-15(9-18(17)24)34-14-5-7-28(8-6-14)12-13(29)11-25-35(32,33)16-2-4-19-20(10-16)27-22(31)21(30)26-19/h1-4,9-10,13-14,25,29H,5-8,11-12H2,(H,26,30)(H,27,31)/t13-/m1/s1
• InChIKey: JFZOOMYVRYUGMZ-CYBMUJFWSA-N
• XLogP: 1.71
• TPSA: 144.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

The IUPAC name of N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 68581624) is N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

What is the SMILES notation for N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

The canonical SMILES for N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)cc2[nH]c1=O.

What is the InChIKey of N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

The InChIKey is JFZOOMYVRYUGMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24Cl2N4O6S/c23-17-3-1-15(9-18(17)24)34-14-5-7-28(8-6-14)12-13(29)11-25-35(32,33)16-2-4-19-20(10-16)27-22(31)21(30)26-19/h1-4,9-10,13-14,25,29H,5-8,11-12H2,(H,26,30)(H,27,31)/t13-/m1/s1.

What are the key properties of N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 543.43 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 68581624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).