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

C23H31FN4O4S — CID 132944482

IUPAC2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C23H31FN4O4S/c1-16-7-8-17(2)21(13-16)28(33(31,32)26(5)6)15-22(29)27(18(3)23(30)25-4)14-19-9-11-20(24)12-10-19/h7-13,18H,14-15H2,1-6H3,(H,25,30)
InChIKeyNKPMLSSYQHFWGA-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.22
Rot. Bonds9

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

2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132944482) has the molecular formula C23H31FN4O4S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132944482
Molecular FormulaC23H31FN4O4S
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C23H31FN4O4S/c1-16-7-8-17(2)21(13-16)28(33(31,32)26(5)6)15-22(29)27(18(3)23(30)25-4)14-19-9-11-20(24)12-10-19/h7-13,18H,14-15H2,1-6H3,(H,25,30)
InChIKeyNKPMLSSYQHFWGA-UHFFFAOYSA-N
XLogP2.22
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132731210
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730042
N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132730050
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713305
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685393
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methylpropanamide
CID 132677621
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methylpropanamide
CID 100652314
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107065
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046522
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
CID 125091597
2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132686152
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739304

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 132944482) is 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is NKPMLSSYQHFWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4S/c1-16-7-8-17(2)21(13-16)28(33(31,32)26(5)6)15-22(29)27(18(3)23(30)25-4)14-19-9-11-20(24)12-10-19/h7-13,18H,14-15H2,1-6H3,(H,25,30).
What are the key properties of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 478.59 g/mol, XLogP of 2.22, 9 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-methylpropanamide is sourced from PubChem (CID 132944482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).