3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile

C16H13Cl2FN4O2S — CID 56584208

IUPAC3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)ccc1Cl
InChIInChI=1S/C16H13Cl2FN4O2S/c17-12-2-4-16(21-15(12)10-20)22-5-7-23(8-6-22)26(24,25)11-1-3-14(19)13(18)9-11/h1-4,9H,5-8H2
InChIKeyOQWJLQWLBRVBJC-UHFFFAOYSA-N
MW415.28 g/mol
LogP2.91
Rot. Bonds3

About 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile

3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 56584208) has the molecular formula C16H13Cl2FN4O2S and a molecular weight of 415.28 g/mol. Its IUPAC name is 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
PubChem CID56584208
Molecular FormulaC16H13Cl2FN4O2S
Molecular Weight415.28 g/mol
Exact Mass414.01
IUPAC Name3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)ccc1Cl
InChIInChI=1S/C16H13Cl2FN4O2S/c17-12-2-4-16(21-15(12)10-20)22-5-7-23(8-6-22)26(24,25)11-1-3-14(19)13(18)9-11/h1-4,9H,5-8H2
InChIKeyOQWJLQWLBRVBJC-UHFFFAOYSA-N
XLogP2.91
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584036
5-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133358370
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyrazine
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3-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133282877
6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351823
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
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1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490672
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile (CID 56584208) is 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile is N#Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is OQWJLQWLBRVBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4O2S/c17-12-2-4-16(21-15(12)10-20)22-5-7-23(8-6-22)26(24,25)11-1-3-14(19)13(18)9-11/h1-4,9H,5-8H2.
What are the key properties of 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 415.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).