N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide

C23H26Cl2N4O4S — CID 11555487

About N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide

N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide (PubChem CID 11555487) has the molecular formula C23H26Cl2N4O4S and a molecular weight of 525.46 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
• PubChem CID: 11555487
• Molecular Formula: C23H26Cl2N4O4S
• Molecular Weight: 525.46 g/mol
• Exact Mass: 524.11
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
• SMILES: NC(=O)CNC(=O)c1ccc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1
• InChI: InChI=1S/C23H26Cl2N4O4S/c24-19-6-1-15(9-20(19)25)12-29-7-8-33-17(13-29)10-27-22(31)14-34-18-4-2-16(3-5-18)23(32)28-11-21(26)30/h1-6,9,17H,7-8,10-14H2,(H2,26,30)(H,27,31)(H,28,32)/t17-/m0/s1
• InChIKey: CKMVPBRTBYFTCH-KRWDZBQOSA-N
• XLogP: 2.32
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide (CID 11555487) is N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide is NC(=O)CNC(=O)c1ccc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide?

The InChIKey is CKMVPBRTBYFTCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26Cl2N4O4S/c24-19-6-1-15(9-20(19)25)12-29-7-8-33-17(13-29)10-27-22(31)14-34-18-4-2-16(3-5-18)23(32)28-11-21(26)30/h1-6,9,17H,7-8,10-14H2,(H2,26,30)(H,27,31)(H,28,32)/t17-/m0/s1.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide?

N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide has a molecular weight of 525.46 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 11555487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).