3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide

C24H29Cl2N3O4S — CID 67169411

About 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide

3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide (PubChem CID 67169411) has the molecular formula C24H29Cl2N3O4S and a molecular weight of 526.49 g/mol. Its IUPAC name is 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide
• PubChem CID: 67169411
• Molecular Formula: C24H29Cl2N3O4S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.13
• IUPAC Name: 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide
• SMILES: CC(COc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1)C(N)=O
• InChI: InChI=1S/C24H29Cl2N3O4S/c1-16(24(27)31)14-33-18-3-5-20(6-4-18)34-15-23(30)28-11-19-13-29(8-9-32-19)12-17-2-7-21(25)22(26)10-17/h2-7,10,16,19H,8-9,11-15H2,1H3,(H2,27,31)(H,28,30)
• InChIKey: YPLWZYBTFCEWFR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide?

The IUPAC name of 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide (CID 67169411) is 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide.

What is the SMILES notation for 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide?

The canonical SMILES for 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide is CC(COc1ccc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1)C(N)=O.

What is the InChIKey of 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide?

The InChIKey is YPLWZYBTFCEWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4S/c1-16(24(27)31)14-33-18-3-5-20(6-4-18)34-15-23(30)28-11-19-13-29(8-9-32-19)12-17-2-7-21(25)22(26)10-17/h2-7,10,16,19H,8-9,11-15H2,1H3,(H2,27,31)(H,28,30).

What are the key properties of 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide?

3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide has a molecular weight of 526.49 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide is sourced from PubChem (CID 67169411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).