2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

C22H27Cl2N3O5S — CID 132682479

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O5S/c1-5-18(22(29)25-2)26(13-15-16(23)9-8-10-17(15)24)21(28)14-27(33(4,30)31)19-11-6-7-12-20(19)32-3/h6-12,18H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyQLRZGYFIUMFJOV-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.32
Rot. Bonds10

About 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132682479) has the molecular formula C22H27Cl2N3O5S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132682479
Molecular FormulaC22H27Cl2N3O5S
Molecular Weight516.45 g/mol
Exact Mass515.10
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O5S/c1-5-18(22(29)25-2)26(13-15-16(23)9-8-10-17(15)24)21(28)14-27(33(4,30)31)19-11-6-7-12-20(19)32-3/h6-12,18H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyQLRZGYFIUMFJOV-UHFFFAOYSA-N
XLogP3.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100600323
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125093666
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630415
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125095200
2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200725
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738303
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132635394
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125099201
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132698630
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696487
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741864

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132682479) is 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is QLRZGYFIUMFJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O5S/c1-5-18(22(29)25-2)26(13-15-16(23)9-8-10-17(15)24)21(28)14-27(33(4,30)31)19-11-6-7-12-20(19)32-3/h6-12,18H,5,13-14H2,1-4H3,(H,25,29).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 516.45 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132682479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).