3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide

C20H23ClFN3O4S — CID 2975952

IUPAC3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C20H23ClFN3O4S/c1-23(30(27,28)17-7-8-19(29-2)18(21)13-17)14-20(26)25-11-9-24(10-12-25)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyHRGUSHOJLRULIY-UHFFFAOYSA-N
MW455.94 g/mol
LogP2.46
Rot. Bonds6

About 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide

3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 2975952) has the molecular formula C20H23ClFN3O4S and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID2975952
Molecular FormulaC20H23ClFN3O4S
Molecular Weight455.94 g/mol
Exact Mass455.11
IUPAC Name3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C20H23ClFN3O4S/c1-23(30(27,28)17-7-8-19(29-2)18(21)13-17)14-20(26)25-11-9-24(10-12-25)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyHRGUSHOJLRULIY-UHFFFAOYSA-N
XLogP2.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 4310490
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589502
3-chloro-N-ethyl-4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 92645702
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 30168489
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 1003145
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide (CID 2975952) is 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is HRGUSHOJLRULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4S/c1-23(30(27,28)17-7-8-19(29-2)18(21)13-17)14-20(26)25-11-9-24(10-12-25)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide?
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 455.94 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 2975952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).