4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile

C15H21F2N5O2S — CID 58561958

IUPAC4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(C#N)CCC(F)(F)CC3)CC2)c1
InChIInChI=1S/C15H21F2N5O2S/c1-20-10-13(19-12-20)25(23,24)22-8-6-21(7-9-22)14(11-18)2-4-15(16,17)5-3-14/h10,12H,2-9H2,1H3
InChIKeyZLODDPGWXXZXDK-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.20
Rot. Bonds3

About 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile

4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 58561958) has the molecular formula C15H21F2N5O2S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
PubChem CID58561958
Molecular FormulaC15H21F2N5O2S
Molecular Weight373.43 g/mol
Exact Mass373.14
IUPAC Name4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(C#N)CCC(F)(F)CC3)CC2)c1
InChIInChI=1S/C15H21F2N5O2S/c1-20-10-13(19-12-20)25(23,24)22-8-6-21(7-9-22)14(11-18)2-4-15(16,17)5-3-14/h10,12H,2-9H2,1H3
InChIKeyZLODDPGWXXZXDK-UHFFFAOYSA-N
XLogP1.20
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile (CID 58561958) is 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile is Cn1cnc(S(=O)(=O)N2CCN(C3(C#N)CCC(F)(F)CC3)CC2)c1.
What is the InChIKey of 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is ZLODDPGWXXZXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O2S/c1-20-10-13(19-12-20)25(23,24)22-8-6-21(7-9-22)14(11-18)2-4-15(16,17)5-3-14/h10,12H,2-9H2,1H3.
What are the key properties of 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile?
4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 373.43 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 58561958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).