4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide

C21H25F2N3O3S — CID 34193952

IUPAC4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)c(C)c2)CC1
InChIInChI=1S/C21H25F2N3O3S/c1-3-25-10-12-26(13-11-25)17-6-9-19(15(2)14-17)24-20(27)16-4-7-18(8-5-16)30(28,29)21(22)23/h4-9,14,21H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyDZNUYRBGXDTAHE-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.39
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide

4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide (PubChem CID 34193952) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
PubChem CID34193952
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC Name4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)c(C)c2)CC1
InChIInChI=1S/C21H25F2N3O3S/c1-3-25-10-12-26(13-11-25)17-6-9-19(15(2)14-17)24-20(27)16-4-7-18(8-5-16)30(28,29)21(22)23/h4-9,14,21H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyDZNUYRBGXDTAHE-UHFFFAOYSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.39
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

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36565838
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 46404460
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methoxybenzamide
CID 36564372
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methoxypyridine-3-carboxamide
CID 36566710
4-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 35893373
2-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]quinoline-6-carboxamide
CID 55731125
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 36565346

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide (CID 34193952) is 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide is CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)c(C)c2)CC1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide?
The InChIKey is DZNUYRBGXDTAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-3-25-10-12-26(13-11-25)17-6-9-19(15(2)14-17)24-20(27)16-4-7-18(8-5-16)30(28,29)21(22)23/h4-9,14,21H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide?
4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide has a molecular weight of 437.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide is sourced from PubChem (CID 34193952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).