2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C22H26BrCl2N3O4S — CID 132692730

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C22H26BrCl2N3O4S/c1-4-20(22(30)26-5-2)27(13-17-18(24)10-7-11-19(17)25)21(29)14-28(33(3,31)32)16-9-6-8-15(23)12-16/h6-12,20H,4-5,13-14H2,1-3H3,(H,26,30)
InChIKeyOAZDOHUQGCQLBG-UHFFFAOYSA-N
MW579.34 g/mol
LogP4.47
Rot. Bonds10

About 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132692730) has the molecular formula C22H26BrCl2N3O4S and a molecular weight of 579.34 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132692730
Molecular FormulaC22H26BrCl2N3O4S
Molecular Weight579.34 g/mol
Exact Mass577.02
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C22H26BrCl2N3O4S/c1-4-20(22(30)26-5-2)27(13-17-18(24)10-7-11-19(17)25)21(29)14-28(33(3,31)32)16-9-6-8-15(23)12-16/h6-12,20H,4-5,13-14H2,1-3H3,(H,26,30)
InChIKeyOAZDOHUQGCQLBG-UHFFFAOYSA-N
XLogP4.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684479
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566220
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132695508
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707286
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592244
2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684470
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573080
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132691031
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132697438
2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944738
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132692730) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is OAZDOHUQGCQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrCl2N3O4S/c1-4-20(22(30)26-5-2)27(13-17-18(24)10-7-11-19(17)25)21(29)14-28(33(3,31)32)16-9-6-8-15(23)12-16/h6-12,20H,4-5,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 579.34 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132692730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).