2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C26H35Cl2N3O6S — CID 132747953

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O6S/c1-7-22(26(33)29-14-17(2)3)30(15-18-8-9-19(27)12-21(18)28)25(32)16-31(38(6,34)35)23-13-20(36-4)10-11-24(23)37-5/h8-13,17,22H,7,14-16H2,1-6H3,(H,29,33)
InChIKeyVIHFDAKCMVELFW-UHFFFAOYSA-N
MW588.55 g/mol
LogP4.36
Rot. Bonds13

About 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132747953) has the molecular formula C26H35Cl2N3O6S and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132747953
Molecular FormulaC26H35Cl2N3O6S
Molecular Weight588.55 g/mol
Exact Mass587.16
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O6S/c1-7-22(26(33)29-14-17(2)3)30(15-18-8-9-19(27)12-21(18)28)25(32)16-31(38(6,34)35)23-13-20(36-4)10-11-24(23)37-5/h8-13,17,22H,7,14-16H2,1-6H3,(H,29,33)
InChIKeyVIHFDAKCMVELFW-UHFFFAOYSA-N
XLogP4.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132748712
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132687950
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132744514
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084556
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112445
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125077110
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125077109
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067771
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132732195
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085428
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753905
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide
CID 125100560

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132747953) is 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is VIHFDAKCMVELFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O6S/c1-7-22(26(33)29-14-17(2)3)30(15-18-8-9-19(27)12-21(18)28)25(32)16-31(38(6,34)35)23-13-20(36-4)10-11-24(23)37-5/h8-13,17,22H,7,14-16H2,1-6H3,(H,29,33).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 588.55 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132747953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).