2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H37FN4O4S — CID 132731210

IUPAC2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H37FN4O4S/c1-18(2)15-28-26(33)21(5)30(16-22-10-12-23(27)13-11-22)25(32)17-31(36(34,35)29(6)7)24-14-19(3)8-9-20(24)4/h8-14,18,21H,15-17H2,1-7H3,(H,28,33)
InChIKeyWBMRXLDDWBFJAF-UHFFFAOYSA-N
MW520.67 g/mol
LogP3.24
Rot. Bonds11

About 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132731210) has the molecular formula C26H37FN4O4S and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132731210
Molecular FormulaC26H37FN4O4S
Molecular Weight520.67 g/mol
Exact Mass520.25
IUPAC Name2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H37FN4O4S/c1-18(2)15-28-26(33)21(5)30(16-22-10-12-23(27)13-11-22)25(32)17-31(36(34,35)29(6)7)24-14-19(3)8-9-20(24)4/h8-14,18,21H,15-17H2,1-7H3,(H,28,33)
InChIKeyWBMRXLDDWBFJAF-UHFFFAOYSA-N
XLogP3.24
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730042
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132944482
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739304
(2R)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068093
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727320
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069375
2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132686152
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713305
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132730038
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685393
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734853
N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132730050

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132731210) is 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is WBMRXLDDWBFJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O4S/c1-18(2)15-28-26(33)21(5)30(16-22-10-12-23(27)13-11-22)25(32)17-31(36(34,35)29(6)7)24-14-19(3)8-9-20(24)4/h8-14,18,21H,15-17H2,1-7H3,(H,28,33).
What are the key properties of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 520.67 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132731210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).