2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide

C24H31Cl2FN4O4S — CID 132741003

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C24H31Cl2FN4O4S/c1-6-21(24(33)28-16(2)3)30(14-17-11-12-18(25)13-19(17)26)23(32)15-31(36(34,35)29(4)5)22-10-8-7-9-20(22)27/h7-13,16,21H,6,14-15H2,1-5H3,(H,28,33)
InChIKeyKSPLKDMIKHFLRT-UHFFFAOYSA-N
MW561.51 g/mol
LogP4.08
Rot. Bonds11

About 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide

2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132741003) has the molecular formula C24H31Cl2FN4O4S and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132741003
Molecular FormulaC24H31Cl2FN4O4S
Molecular Weight561.51 g/mol
Exact Mass560.14
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C24H31Cl2FN4O4S/c1-6-21(24(33)28-16(2)3)30(14-17-11-12-18(25)13-19(17)26)23(32)15-31(36(34,35)29(4)5)22-10-8-7-9-20(22)27/h7-13,16,21H,6,14-15H2,1-5H3,(H,28,33)
InChIKeyKSPLKDMIKHFLRT-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

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100696698
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132678838
(2R)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100732797
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132736288
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132698160
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100692300
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530840
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125103168
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132690718
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101653
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132727317

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide (CID 132741003) is 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is KSPLKDMIKHFLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O4S/c1-6-21(24(33)28-16(2)3)30(14-17-11-12-18(25)13-19(17)26)23(32)15-31(36(34,35)29(4)5)22-10-8-7-9-20(22)27/h7-13,16,21H,6,14-15H2,1-5H3,(H,28,33).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide?
2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide 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 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132741003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).