N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide

C30H34ClN3O7S — CID 132769688

IUPACN-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1CCOC(COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C30H34ClN3O7S/c1-21-15-23(9-11-26(21)31)40-20-30(17-28(35)33(2)18-22-7-5-4-6-8-22)19-34(13-14-41-30)29(36)25-16-24(42(32,37)38)10-12-27(25)39-3/h4-12,15-16H,13-14,17-20H2,1-3H3,(H2,32,37,38)
InChIKeyHUJQFGWVDYLYKJ-UHFFFAOYSA-N
MW616.14 g/mol
LogP3.64
Rot. Bonds10

About N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide

N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide (PubChem CID 132769688) has the molecular formula C30H34ClN3O7S and a molecular weight of 616.14 g/mol. Its IUPAC name is N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide
PubChem CID132769688
Molecular FormulaC30H34ClN3O7S
Molecular Weight616.14 g/mol
Exact Mass615.18
IUPAC NameN-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1CCOC(COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C30H34ClN3O7S/c1-21-15-23(9-11-26(21)31)40-20-30(17-28(35)33(2)18-22-7-5-4-6-8-22)19-34(13-14-41-30)29(36)25-16-24(42(32,37)38)10-12-27(25)39-3/h4-12,15-16H,13-14,17-20H2,1-3H3,(H2,32,37,38)
InChIKeyHUJQFGWVDYLYKJ-UHFFFAOYSA-N
XLogP3.64
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-fluorophenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]acetamide
CID 132780206
N-benzyl-2-[2-[(4-chlorophenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-N-methylacetamide
CID 132781040
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477
N-benzyl-2-[2-[(4-fluorophenoxy)methyl]-4-(oxane-4-carbonyl)morpholin-2-yl]-N-methylacetamide
CID 132780261
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
CID 110080483
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
CID 110080471
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(3-methoxyphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769326
2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-[2-(2-methylphenoxy)acetyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 132769134

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide (CID 132769688) is N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide is COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCOC(COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1.
What is the InChIKey of N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide?
The InChIKey is HUJQFGWVDYLYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O7S/c1-21-15-23(9-11-26(21)31)40-20-30(17-28(35)33(2)18-22-7-5-4-6-8-22)19-34(13-14-41-30)29(36)25-16-24(42(32,37)38)10-12-27(25)39-3/h4-12,15-16H,13-14,17-20H2,1-3H3,(H2,32,37,38).
What are the key properties of N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide?
N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide has a molecular weight of 616.14 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[(4-chloro-3-methylphenoxy)methyl]-4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]-N-methylacetamide is sourced from PubChem (CID 132769688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).