2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide

C25H34ClFN4O4S — CID 132736288

IUPAC2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C25H34ClFN4O4S/c1-6-22(25(33)28-15-18(2)3)30(16-19-11-7-8-12-20(19)26)24(32)17-31(36(34,35)29(4)5)23-14-10-9-13-21(23)27/h7-14,18,22H,6,15-17H2,1-5H3,(H,28,33)
InChIKeyIMBBRHNEFOHLTA-UHFFFAOYSA-N
MW541.09 g/mol
LogP3.67
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132736288) has the molecular formula C25H34ClFN4O4S and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132736288
Molecular FormulaC25H34ClFN4O4S
Molecular Weight541.09 g/mol
Exact Mass540.20
IUPAC Name2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C25H34ClFN4O4S/c1-6-22(25(33)28-15-18(2)3)30(16-19-11-7-8-12-20(19)26)24(32)17-31(36(34,35)29(4)5)23-14-10-9-13-21(23)27/h7-14,18,22H,6,15-17H2,1-5H3,(H,28,33)
InChIKeyIMBBRHNEFOHLTA-UHFFFAOYSA-N
XLogP3.67
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132741003
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689787
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101653
(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514198
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125103168
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 132684098
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132684924
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132735332
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
CID 100693613
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565709
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132744373
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755796

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132736288) is 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is IMBBRHNEFOHLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN4O4S/c1-6-22(25(33)28-15-18(2)3)30(16-19-11-7-8-12-20(19)26)24(32)17-31(36(34,35)29(4)5)23-14-10-9-13-21(23)27/h7-14,18,22H,6,15-17H2,1-5H3,(H,28,33).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 541.09 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132736288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).