N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide

C21H26FN3O5S — CID 2946488

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H26FN3O5S/c1-23(31(27,28)18-8-9-19(29-2)20(14-18)30-3)15-21(26)25-12-10-24(11-13-25)17-6-4-16(22)5-7-17/h4-9,14H,10-13,15H2,1-3H3
InChIKeyQGMSZGRDOGZSTD-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.81
Rot. Bonds7

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

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 2946488) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
PubChem CID2946488
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C21H26FN3O5S/c1-23(31(27,28)18-8-9-19(29-2)20(14-18)30-3)15-21(26)25-12-10-24(11-13-25)17-6-4-16(22)5-7-17/h4-9,14H,10-13,15H2,1-3H3
InChIKeyQGMSZGRDOGZSTD-UHFFFAOYSA-N
XLogP1.81
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide (CID 2946488) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is QGMSZGRDOGZSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-23(31(27,28)18-8-9-19(29-2)20(14-18)30-3)15-21(26)25-12-10-24(11-13-25)17-6-4-16(22)5-7-17/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 451.52 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 2946488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).