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

C22H18FN3O3S2 — CID 46407567

IUPAC2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H18FN3O3S2/c23-18-7-3-2-6-17(18)19-9-10-20(30-19)22(27)25-11-13-26(14-12-25)31(28,29)21-8-4-1-5-16(21)15-24/h1-10H,11-14H2
InChIKeyNVYWOKKIDOQWJR-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.57
Rot. Bonds4

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

2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46407567) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46407567
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H18FN3O3S2/c23-18-7-3-2-6-17(18)19-9-10-20(30-19)22(27)25-11-13-26(14-12-25)31(28,29)21-8-4-1-5-16(21)15-24/h1-10H,11-14H2
InChIKeyNVYWOKKIDOQWJR-UHFFFAOYSA-N
XLogP3.57
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-[3-[5-(2-fluorophenyl)furan-2-yl]propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679893
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 46407567) is 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NVYWOKKIDOQWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c23-18-7-3-2-6-17(18)19-9-10-20(30-19)22(27)25-11-13-26(14-12-25)31(28,29)21-8-4-1-5-16(21)15-24/h1-10H,11-14H2.
What are the key properties of 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 455.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46407567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).