N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide

C20H26FN3O4S2 — CID 1174595

IUPACN,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H26FN3O4S2/c1-3-23(4-2)29(25,26)17-9-11-18(12-10-17)30(27,28)24-15-13-22(14-16-24)20-8-6-5-7-19(20)21/h5-12H,3-4,13-16H2,1-2H3
InChIKeyQHQSXRWGWWRWTN-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.37
Rot. Bonds7

About N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 1174595) has the molecular formula C20H26FN3O4S2 and a molecular weight of 455.58 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID1174595
Molecular FormulaC20H26FN3O4S2
Molecular Weight455.58 g/mol
Exact Mass455.13
IUPAC NameN,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H26FN3O4S2/c1-3-23(4-2)29(25,26)17-9-11-18(12-10-17)30(27,28)24-15-13-22(14-16-24)20-8-6-5-7-19(20)21/h5-12H,3-4,13-16H2,1-2H3
InChIKeyQHQSXRWGWWRWTN-UHFFFAOYSA-N
XLogP2.37
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide (CID 1174595) is N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is QHQSXRWGWWRWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4S2/c1-3-23(4-2)29(25,26)17-9-11-18(12-10-17)30(27,28)24-15-13-22(14-16-24)20-8-6-5-7-19(20)21/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 1174595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).