3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride

C12H16ClN3O3S — CID 120999088

IUPAC3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1.Cl
InChIInChI=1S/C12H15N3O3S.ClH/c1-18-11-8-10(9-13)2-3-12(11)19(16,17)15-6-4-14-5-7-15;/h2-3,8,14H,4-7H2,1H3;1H
InChIKeyJOYVJUPBPYSHIV-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.58
Rot. Bonds3

About 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride

3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride (PubChem CID 120999088) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
PubChem CID120999088
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1.Cl
InChIInChI=1S/C12H15N3O3S.ClH/c1-18-11-8-10(9-13)2-3-12(11)19(16,17)15-6-4-14-5-7-15;/h2-3,8,14H,4-7H2,1H3;1H
InChIKeyJOYVJUPBPYSHIV-UHFFFAOYSA-N
XLogP0.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride (CID 120999088) is 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride is COc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1.Cl.
What is the InChIKey of 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride?
The InChIKey is JOYVJUPBPYSHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S.ClH/c1-18-11-8-10(9-13)2-3-12(11)19(16,17)15-6-4-14-5-7-15;/h2-3,8,14H,4-7H2,1H3;1H.
What are the key properties of 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride?
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride has a molecular weight of 317.80 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 120999088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).