N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide

C24H31Cl2FN4O4S — CID 132741014

IUPACN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C24H31Cl2FN4O4S/c1-6-16(2)28-24(33)17(3)30(14-18-7-8-19(25)13-22(18)26)23(32)15-31(36(34,35)29(4)5)21-11-9-20(27)10-12-21/h7-13,16-17H,6,14-15H2,1-5H3,(H,28,33)
InChIKeyQPKKICWURAEQCW-UHFFFAOYSA-N
MW561.51 g/mol
LogP4.08
Rot. Bonds11

About N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide (PubChem CID 132741014) has the molecular formula C24H31Cl2FN4O4S and a molecular weight of 561.51 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
PubChem CID132741014
Molecular FormulaC24H31Cl2FN4O4S
Molecular Weight561.51 g/mol
Exact Mass560.14
IUPAC NameN-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C24H31Cl2FN4O4S/c1-6-16(2)28-24(33)17(3)30(14-18-7-8-19(25)13-22(18)26)23(32)15-31(36(34,35)29(4)5)21-11-9-20(27)10-12-21/h7-13,16-17H,6,14-15H2,1-5H3,(H,28,33)
InChIKeyQPKKICWURAEQCW-UHFFFAOYSA-N
XLogP4.08
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132687410
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100578447
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 100580069
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125092640
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125091052
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100695308
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100696698
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125067683
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125072699
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125091901
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678510
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572005

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide (CID 132741014) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
The InChIKey is QPKKICWURAEQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O4S/c1-6-16(2)28-24(33)17(3)30(14-18-7-8-19(25)13-22(18)26)23(32)15-31(36(34,35)29(4)5)21-11-9-20(27)10-12-21/h7-13,16-17H,6,14-15H2,1-5H3,(H,28,33).
What are the key properties of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide?
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide has a molecular weight of 561.51 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]propanamide is sourced from PubChem (CID 132741014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).