N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide

C20H23ClFN3O3S — CID 55997966

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23ClFN3O3S/c1-14(29(27,28)17-6-4-16(22)5-7-17)20(26)23-18-13-15(21)3-8-19(18)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyNWFPTLIRKMEEQC-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.03
Rot. Bonds5

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 55997966) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide
PubChem CID55997966
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H23ClFN3O3S/c1-14(29(27,28)17-6-4-16(22)5-7-17)20(26)23-18-13-15(21)3-8-19(18)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,26)
InChIKeyNWFPTLIRKMEEQC-UHFFFAOYSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide (CID 55997966) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide is CC(C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is NWFPTLIRKMEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-14(29(27,28)17-6-4-16(22)5-7-17)20(26)23-18-13-15(21)3-8-19(18)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,26).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 439.94 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 55997966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).