N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C23H29F3N4O3S — CID 53286944

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCN1CCN(c2ccc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29F3N4O3S/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)27-22(31)7-4-12-30(34(2,32)33)21-6-3-5-18(17-21)23(24,25)26/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,27,31)
InChIKeyHSIOFBAIIJWBPQ-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.64
Rot. Bonds8

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 53286944) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID53286944
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCN1CCN(c2ccc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29F3N4O3S/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)27-22(31)7-4-12-30(34(2,32)33)21-6-3-5-18(17-21)23(24,25)26/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,27,31)
InChIKeyHSIOFBAIIJWBPQ-UHFFFAOYSA-N
XLogP3.64
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.64
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

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
N-(4-oxo-4-pyrrolidin-1-ylbutyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53278261
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100546722
N-(4-morpholin-4-yl-4-oxobutyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286809
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509758
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 53286944) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CN1CCN(c2ccc(NC(=O)CCCN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is HSIOFBAIIJWBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)27-22(31)7-4-12-30(34(2,32)33)21-6-3-5-18(17-21)23(24,25)26/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3,(H,27,31).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 498.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 53286944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).