2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile

C20H24N4O2S — CID 26440336

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-20(2,3)17-6-8-18(9-7-17)27(25,26)24-13-11-23(12-14-24)19-16(15-21)5-4-10-22-19/h4-10H,11-14H2,1-3H3
InChIKeyKMRWRKMUPLCWIT-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.76
Rot. Bonds3

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 26440336) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID26440336
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-20(2,3)17-6-8-18(9-7-17)27(25,26)24-13-11-23(12-14-24)19-16(15-21)5-4-10-22-19/h4-10H,11-14H2,1-3H3
InChIKeyKMRWRKMUPLCWIT-UHFFFAOYSA-N
XLogP2.76
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 133352615
2-[4-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456553
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
2-[4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455840
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 2822709
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
2-[4-(6-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 139028630
4-(3-cyano-2-pyridinyl)-N-(6-methyl-2-pyridinyl)piperazine-1-sulfonamide
CID 69452736
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
2-[4-(2-methyl-5-methylsulfonylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 72892481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile (CID 26440336) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KMRWRKMUPLCWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-20(2,3)17-6-8-18(9-7-17)27(25,26)24-13-11-23(12-14-24)19-16(15-21)5-4-10-22-19/h4-10H,11-14H2,1-3H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 384.51 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 26440336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).