2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C23H28Cl3N3O4S — CID 132687613

IUPAC2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28Cl3N3O4S/c1-5-21(23(31)27-15(2)3)28(13-16-9-10-18(25)12-20(16)26)22(30)14-29(34(4,32)33)19-8-6-7-17(24)11-19/h6-12,15,21H,5,13-14H2,1-4H3,(H,27,31)
InChIKeyPMVJEMGUCLOYPN-UHFFFAOYSA-N
MW548.92 g/mol
LogP4.74
Rot. Bonds10

About 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132687613) has the molecular formula C23H28Cl3N3O4S and a molecular weight of 548.92 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132687613
Molecular FormulaC23H28Cl3N3O4S
Molecular Weight548.92 g/mol
Exact Mass547.09
IUPAC Name2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28Cl3N3O4S/c1-5-21(23(31)27-15(2)3)28(13-16-9-10-18(25)12-20(16)26)22(30)14-29(34(4,32)33)19-8-6-7-17(24)11-19/h6-12,15,21H,5,13-14H2,1-4H3,(H,27,31)
InChIKeyPMVJEMGUCLOYPN-UHFFFAOYSA-N
XLogP4.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132690718
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585892
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100719118
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125069425
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740602
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132944718
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100721626
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679936
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531643
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100695057
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125100716
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100719207

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132687613) is 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is PMVJEMGUCLOYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O4S/c1-5-21(23(31)27-15(2)3)28(13-16-9-10-18(25)12-20(16)26)22(30)14-29(34(4,32)33)19-8-6-7-17(24)11-19/h6-12,15,21H,5,13-14H2,1-4H3,(H,27,31).
What are the key properties of 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 548.92 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132687613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).