4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide

C23H37ClN4O5S — CID 68593031

About 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 68593031) has the molecular formula C23H37ClN4O5S and a molecular weight of 517.09 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
• PubChem CID: 68593031
• Molecular Formula: C23H37ClN4O5S
• Molecular Weight: 517.09 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(S(=O)(=O)C(C)C)CC2)CC1OC
• InChI: InChI=1S/C23H37ClN4O5S/c1-15(2)34(30,31)28-9-5-16(6-10-28)13-27-8-7-20(22(14-27)33-4)26-23(29)17-11-18(24)19(25)12-21(17)32-3/h11-12,15-16,20,22H,5-10,13-14,25H2,1-4H3,(H,26,29)
• InChIKey: PZBXGTRLQYPGRL-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.09
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide (CID 68593031) is 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(S(=O)(=O)C(C)C)CC2)CC1OC.

What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

The InChIKey is PZBXGTRLQYPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4O5S/c1-15(2)34(30,31)28-9-5-16(6-10-28)13-27-8-7-20(22(14-27)33-4)26-23(29)17-11-18(24)19(25)12-21(17)32-3/h11-12,15-16,20,22H,5-10,13-14,25H2,1-4H3,(H,26,29).

What are the key properties of 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide?

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 517.09 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 68593031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).