2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile

C12H23N3O3S — CID 55202734

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(S(=O)(=O)CCCOC)CC1
InChIInChI=1S/C12H23N3O3S/c1-3-12(11-13)14-5-7-15(8-6-14)19(16,17)10-4-9-18-2/h12H,3-10H2,1-2H3
InChIKeyPCOBHZVWGJCBOT-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.27
Rot. Bonds7

About 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile (PubChem CID 55202734) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile
PubChem CID55202734
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(S(=O)(=O)CCCOC)CC1
InChIInChI=1S/C12H23N3O3S/c1-3-12(11-13)14-5-7-15(8-6-14)19(16,17)10-4-9-18-2/h12H,3-10H2,1-2H3
InChIKeyPCOBHZVWGJCBOT-UHFFFAOYSA-N
XLogP0.27
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile (CID 55202734) is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(S(=O)(=O)CCCOC)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile?
The InChIKey is PCOBHZVWGJCBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-3-12(11-13)14-5-7-15(8-6-14)19(16,17)10-4-9-18-2/h12H,3-10H2,1-2H3.
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile?
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile has a molecular weight of 289.40 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 55202734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).