2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide

C23H28ClN3O5S — CID 132678983

IUPAC2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClN3O5S/c1-5-21(23(30)25-3)26(14-18-9-6-7-12-20(18)24)22(29)15-27(33(4,31)32)19-11-8-10-17(13-19)16(2)28/h6-13,21H,5,14-15H2,1-4H3,(H,25,30)
InChIKeyWETYAZPSMIIKED-UHFFFAOYSA-N
MW494.01 g/mol
LogP2.86
Rot. Bonds10

About 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132678983) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132678983
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClN3O5S/c1-5-21(23(30)25-3)26(14-18-9-6-7-12-20(18)24)22(29)15-27(33(4,31)32)19-11-8-10-17(13-19)16(2)28/h6-13,21H,5,14-15H2,1-4H3,(H,25,30)
InChIKeyWETYAZPSMIIKED-UHFFFAOYSA-N
XLogP2.86
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100552939
2-[(2-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682975
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068171
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633794
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125083818
2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944738
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100694545
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125069425
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566220
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059845
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132944718
(2S)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100566412

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide (CID 132678983) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is WETYAZPSMIIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-5-21(23(30)25-3)26(14-18-9-6-7-12-20(18)24)22(29)15-27(33(4,31)32)19-11-8-10-17(13-19)16(2)28/h6-13,21H,5,14-15H2,1-4H3,(H,25,30).
What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 494.01 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132678983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).