2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile

C19H20FN3O3S — CID 171134179

IUPAC2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C#N
InChIInChI=1S/C19H20FN3O3S/c1-2-26-19-8-7-18(13-15(19)14-21)27(24,25)23-11-9-22(10-12-23)17-5-3-16(20)4-6-17/h3-8,13H,2,9-12H2,1H3
InChIKeyHFXMYEPKSBENRI-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.61
Rot. Bonds5

About 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile

2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 171134179) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID171134179
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C#N
InChIInChI=1S/C19H20FN3O3S/c1-2-26-19-8-7-18(13-15(19)14-21)27(24,25)23-11-9-22(10-12-23)17-5-3-16(20)4-6-17/h3-8,13H,2,9-12H2,1H3
InChIKeyHFXMYEPKSBENRI-UHFFFAOYSA-N
XLogP2.61
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 27241577
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554344
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 35141963
N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55905431
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 171134179) is 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile is CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C#N.
What is the InChIKey of 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is HFXMYEPKSBENRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-2-26-19-8-7-18(13-15(19)14-21)27(24,25)23-11-9-22(10-12-23)17-5-3-16(20)4-6-17/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile?
2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 389.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 171134179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).