2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile

C15H20N4O4S — CID 136542791

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)ccn2)CC1
InChIInChI=1S/C15H20N4O4S/c1-23-9-2-10-24(21,22)19-7-5-18(6-8-19)15(20)14-11-13(12-16)3-4-17-14/h3-4,11H,2,5-10H2,1H3
InChIKeyWBIXFHKGUJECAU-UHFFFAOYSA-N
MW352.42 g/mol
LogP0.08
Rot. Bonds6

About 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile

2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile (PubChem CID 136542791) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile
PubChem CID136542791
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)ccn2)CC1
InChIInChI=1S/C15H20N4O4S/c1-23-9-2-10-24(21,22)19-7-5-18(6-8-19)15(20)14-11-13(12-16)3-4-17-14/h3-4,11H,2,5-10H2,1H3
InChIKeyWBIXFHKGUJECAU-UHFFFAOYSA-N
XLogP0.08
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 136529911
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
CID 133386564
4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133387064
N-(3-methoxypropyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081193
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055264
1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705193
3-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208546
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 103754452
1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 136520121
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
4-cyano-N-(2,2-dimethylpropyl)pyridine-2-carboxamide
CID 115116842

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile (CID 136542791) is 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile is COCCCS(=O)(=O)N1CCN(C(=O)c2cc(C#N)ccn2)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile?
The InChIKey is WBIXFHKGUJECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-23-9-2-10-24(21,22)19-7-5-18(6-8-19)15(20)14-11-13(12-16)3-4-17-14/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile?
2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazine-1-carbonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 136542791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).