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

C20H22Cl2N4O4S2 — CID 68580273

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

N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 68580273) has the molecular formula C20H22Cl2N4O4S2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 68580273
• Molecular Formula: C20H22Cl2N4O4S2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.05
• IUPAC Name: N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: O=S(=O)(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cccc2nsnc12
• InChI: InChI=1S/C20H22Cl2N4O4S2/c21-16-5-4-15(10-17(16)22)30-14-6-8-26(9-7-14)12-13(27)11-23-32(28,29)19-3-1-2-18-20(19)25-31-24-18/h1-5,10,13-14,23,27H,6-9,11-12H2/t13-/m1/s1
• InChIKey: AJGUPXZLURUYQM-CYBMUJFWSA-N
• XLogP: 3.18
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 68580273) is N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide.

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

The canonical SMILES for N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cccc2nsnc12.

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

The InChIKey is AJGUPXZLURUYQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4S2/c21-16-5-4-15(10-17(16)22)30-14-6-8-26(9-7-14)12-13(27)11-23-32(28,29)19-3-1-2-18-20(19)25-31-24-18/h1-5,10,13-14,23,27H,6-9,11-12H2/t13-/m1/s1.

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

N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 517.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 68580273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).