N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide

C25H25Cl3FN3O4S — CID 126511100

IUPACN-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C25H25Cl3FN3O4S/c1-36-23-9-7-18(16-22(23)31-12-14-32(15-13-31)24(33)25(26,27)28)37(34,35)30-11-10-17-6-8-21(29)20-5-3-2-4-19(17)20/h2-9,16,30H,10-15H2,1H3
InChIKeyVROMLHBNEDMOTB-UHFFFAOYSA-N
MW588.92 g/mol
LogP4.53
Rot. Bonds7

About N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide

N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 126511100) has the molecular formula C25H25Cl3FN3O4S and a molecular weight of 588.92 g/mol. Its IUPAC name is N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
PubChem CID126511100
Molecular FormulaC25H25Cl3FN3O4S
Molecular Weight588.92 g/mol
Exact Mass587.06
IUPAC NameN-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C25H25Cl3FN3O4S/c1-36-23-9-7-18(16-22(23)31-12-14-32(15-13-31)24(33)25(26,27)28)37(34,35)30-11-10-17-6-8-21(29)20-5-3-2-4-19(17)20/h2-9,16,30H,10-15H2,1H3
InChIKeyVROMLHBNEDMOTB-UHFFFAOYSA-N
XLogP4.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide (CID 126511100) is N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is VROMLHBNEDMOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3FN3O4S/c1-36-23-9-7-18(16-22(23)31-12-14-32(15-13-31)24(33)25(26,27)28)37(34,35)30-11-10-17-6-8-21(29)20-5-3-2-4-19(17)20/h2-9,16,30H,10-15H2,1H3.
What are the key properties of N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 588.92 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 126511100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).