2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C21H28FN5O3S — CID 53283554

IUPAC2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C21H28FN5O3S/c1-24(2)31(29,30)27(20-7-5-4-6-19(20)22)16-21(28)23-17-8-10-18(11-9-17)26-14-12-25(3)13-15-26/h4-11H,12-16H2,1-3H3,(H,23,28)
InChIKeySAMIIUHTXFWCDU-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.83
Rot. Bonds7

About 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 53283554) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID53283554
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCN1CCN(c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C21H28FN5O3S/c1-24(2)31(29,30)27(20-7-5-4-6-19(20)22)16-21(28)23-17-8-10-18(11-9-17)26-14-12-25(3)13-15-26/h4-11H,12-16H2,1-3H3,(H,23,28)
InChIKeySAMIIUHTXFWCDU-UHFFFAOYSA-N
XLogP1.83
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[N-(dimethylsulfamoyl)anilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53280050
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92685375
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46771829
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53283438
N-(3,4-dimethylphenyl)-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 53283595
N-[4-(diethylaminomethyl)phenyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 43909013
N-(1,3-benzodioxol-5-yl)-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 43909035
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 99951086
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 99955420
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53280357
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279235

Frequently Asked Questions

What is the IUPAC name of 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 53283554) is 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is CN1CCN(c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)CC1.
What is the InChIKey of 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is SAMIIUHTXFWCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-24(2)31(29,30)27(20-7-5-4-6-19(20)22)16-21(28)23-17-8-10-18(11-9-17)26-14-12-25(3)13-15-26/h4-11H,12-16H2,1-3H3,(H,23,28).
What are the key properties of 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 53283554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).