2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C25H31N5O3S — CID 55455339

IUPAC2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccc4C#N)CC3)CC2)c(C)c1
InChIInChI=1S/C25H31N5O3S/c1-18-15-19(2)23(20(3)16-18)34(32,33)30-9-6-21(7-10-30)25(31)29-13-11-28(12-14-29)24-22(17-26)5-4-8-27-24/h4-5,8,15-16,21H,6-7,9-14H2,1-3H3
InChIKeyBXCWSCWBLHMWAJ-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55455339) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55455339
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccc4C#N)CC3)CC2)c(C)c1
InChIInChI=1S/C25H31N5O3S/c1-18-15-19(2)23(20(3)16-18)34(32,33)30-9-6-21(7-10-30)25(31)29-13-11-28(12-14-29)24-22(17-26)5-4-8-27-24/h4-5,8,15-16,21H,6-7,9-14H2,1-3H3
InChIKeyBXCWSCWBLHMWAJ-UHFFFAOYSA-N
XLogP2.63
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[4-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456553
2-[4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455840
2-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455598
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
2-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602458
(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24628030
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
[4-(3-methylphenyl)piperazin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24542911
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55385197
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55455339) is 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccc4C#N)CC3)CC2)c(C)c1.
What is the InChIKey of 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BXCWSCWBLHMWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-18-15-19(2)23(20(3)16-18)34(32,33)30-9-6-21(7-10-30)25(31)29-13-11-28(12-14-29)24-22(17-26)5-4-8-27-24/h4-5,8,15-16,21H,6-7,9-14H2,1-3H3.
What are the key properties of 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 481.62 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55455339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).