2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C20H23Cl2N3O4S — CID 132615668

IUPAC2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(20(27)23-2)24(12-15-5-4-6-17(22)11-15)19(26)13-25(30(3,28)29)18-9-7-16(21)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyHYAVIVFNWBVXBW-UHFFFAOYSA-N
MW472.39 g/mol
LogP2.92
Rot. Bonds8

About 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132615668) has the molecular formula C20H23Cl2N3O4S and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132615668
Molecular FormulaC20H23Cl2N3O4S
Molecular Weight472.39 g/mol
Exact Mass471.08
IUPAC Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(20(27)23-2)24(12-15-5-4-6-17(22)11-15)19(26)13-25(30(3,28)29)18-9-7-16(21)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyHYAVIVFNWBVXBW-UHFFFAOYSA-N
XLogP2.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621647
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100612697
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100615002
N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133153794
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132617567
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132675124
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100613015
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132630632
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703177
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637863
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125065690

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132615668) is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is HYAVIVFNWBVXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4S/c1-14(20(27)23-2)24(12-15-5-4-6-17(22)11-15)19(26)13-25(30(3,28)29)18-9-7-16(21)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 472.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132615668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).