N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide

C17H24F3N3O3S — CID 49071480

IUPACN-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCC(=O)N1CCN(CC(F)F)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24F3N3O3S/c1-21(27(25,26)15-6-4-14(18)5-7-15)8-2-3-17(24)23-11-9-22(10-12-23)13-16(19)20/h4-7,16H,2-3,8-13H2,1H3
InChIKeyFMBFLTAWKQOYAM-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.64
Rot. Bonds8

About N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide

N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 49071480) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID49071480
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC NameN-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCC(=O)N1CCN(CC(F)F)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24F3N3O3S/c1-21(27(25,26)15-6-4-14(18)5-7-15)8-2-3-17(24)23-11-9-22(10-12-23)13-16(19)20/h4-7,16H,2-3,8-13H2,1H3
InChIKeyFMBFLTAWKQOYAM-UHFFFAOYSA-N
XLogP1.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide
CID 55358304
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 120820249
(3R)-1-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]piperidine-3-carboxamide
CID 9406370
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
N-methyl-9,10-dioxo-N-(4-oxo-4-pyrrolidin-1-ylbutyl)anthracene-2-sulfonamide
CID 16805073
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119435042
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119466785
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 60573605
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide (CID 49071480) is N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CCCC(=O)N1CCN(CC(F)F)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is FMBFLTAWKQOYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-21(27(25,26)15-6-4-14(18)5-7-15)8-2-3-17(24)23-11-9-22(10-12-23)13-16(19)20/h4-7,16H,2-3,8-13H2,1H3.
What are the key properties of N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 407.46 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 49071480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).