N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C20H23ClFN3O3S — CID 46319307

IUPACN-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C20H23ClFN3O3S/c21-17-3-1-2-16(14-17)15-25(11-8-20(26)24-12-9-23-10-13-24)29(27,28)19-6-4-18(22)5-7-19/h1-7,14,23H,8-13,15H2
InChIKeyJKGLFSYOVOBQHJ-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.49
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 46319307) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID46319307
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC NameN-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C20H23ClFN3O3S/c21-17-3-1-2-16(14-17)15-25(11-8-20(26)24-12-9-23-10-13-24)29(27,28)19-6-4-18(22)5-7-19/h1-7,14,23H,8-13,15H2
InChIKeyJKGLFSYOVOBQHJ-UHFFFAOYSA-N
XLogP2.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319337
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056534
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
4-methoxy-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319215
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide
CID 42699545
N-[(3-chlorophenyl)methyl]-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779674

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 46319307) is N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is O=C(CCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is JKGLFSYOVOBQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c21-17-3-1-2-16(14-17)15-25(11-8-20(26)24-12-9-23-10-13-24)29(27,28)19-6-4-18(22)5-7-19/h1-7,14,23H,8-13,15H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 439.94 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46319307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).