N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

C15H23FN3O3S+ — CID 7263424

IUPACN-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCCN(CC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FN3O3S/c1-3-19(12-15(20)18-10-8-17(2)9-11-18)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3/p+1
InChIKeyYALNGUDQRRTBEN-UHFFFAOYSA-O
MW344.43 g/mol
LogP-0.81
Rot. Bonds5

About N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 7263424) has the molecular formula C15H23FN3O3S+ and a molecular weight of 344.43 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID7263424
Molecular FormulaC15H23FN3O3S+
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC NameN-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCCN(CC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FN3O3S/c1-3-19(12-15(20)18-10-8-17(2)9-11-18)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3/p+1
InChIKeyYALNGUDQRRTBEN-UHFFFAOYSA-O
XLogP-0.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 6459628
1-[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]piperidine-4-carboxamide
CID 2982052
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
N-ethyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 45372155
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
4-acetyl-N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 17445784
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372930
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372098
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (CID 7263424) is N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is CCN(CC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is YALNGUDQRRTBEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22FN3O3S/c1-3-19(12-15(20)18-10-8-17(2)9-11-18)23(21,22)14-6-4-13(16)5-7-14/h4-7H,3,8-12H2,1-2H3/p+1.
What are the key properties of N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 344.43 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 7263424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).