2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C22H21N3O3S — CID 4844662

IUPAC2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C22H21N3O3S/c23-15-18-6-2-4-8-22(18)29(27,28)25-13-11-24(12-14-25)16-20-19-7-3-1-5-17(19)9-10-21(20)26/h1-10,26H,11-14,16H2
InChIKeyIYAVXGNSMDGQTH-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.92
Rot. Bonds4

About 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4844662) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4844662
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C22H21N3O3S/c23-15-18-6-2-4-8-22(18)29(27,28)25-13-11-24(12-14-25)16-20-19-7-3-1-5-17(19)9-10-21(20)26/h1-10,26H,11-14,16H2
InChIKeyIYAVXGNSMDGQTH-UHFFFAOYSA-N
XLogP2.92
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 4844662) is 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is IYAVXGNSMDGQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-15-18-6-2-4-8-22(18)29(27,28)25-13-11-24(12-14-25)16-20-19-7-3-1-5-17(19)9-10-21(20)26/h1-10,26H,11-14,16H2.
What are the key properties of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4844662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).