3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide

C21H25Cl3N2O4S — CID 68580466

About 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide

3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide (PubChem CID 68580466) has the molecular formula C21H25Cl3N2O4S and a molecular weight of 507.87 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide
• PubChem CID: 68580466
• Molecular Formula: C21H25Cl3N2O4S
• Molecular Weight: 507.87 g/mol
• Exact Mass: 506.06
• IUPAC Name: 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C21H25Cl3N2O4S/c1-14-18(22)3-2-4-21(14)31(28,29)25-12-15(27)13-26-9-7-16(8-10-26)30-17-5-6-19(23)20(24)11-17/h2-6,11,15-16,25,27H,7-10,12-13H2,1H3/t15-/m0/s1
• InChIKey: RAVUNLVUHGYNOE-HNNXBMFYSA-N
• XLogP: 4.14
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.87
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide?

The IUPAC name of 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide (CID 68580466) is 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide?

The canonical SMILES for 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide?

The InChIKey is RAVUNLVUHGYNOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25Cl3N2O4S/c1-14-18(22)3-2-4-21(14)31(28,29)25-12-15(27)13-26-9-7-16(8-10-26)30-17-5-6-19(23)20(24)11-17/h2-6,11,15-16,25,27H,7-10,12-13H2,1H3/t15-/m0/s1.

What are the key properties of 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide?

3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide has a molecular weight of 507.87 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68580466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).