1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile

C20H20N4O3S — CID 118181405

IUPAC1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2cc(C#N)c3ccccc32)cc1N1CCNCC1
InChIInChI=1S/C20H20N4O3S/c1-27-20-7-6-16(12-19(20)23-10-8-22-9-11-23)28(25,26)24-14-15(13-21)17-4-2-3-5-18(17)24/h2-7,12,14,22H,8-11H2,1H3
InChIKeyIZUNVVWUJBEIIT-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile

1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile (PubChem CID 118181405) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile
PubChem CID118181405
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2cc(C#N)c3ccccc32)cc1N1CCNCC1
InChIInChI=1S/C20H20N4O3S/c1-27-20-7-6-16(12-19(20)23-10-8-22-9-11-23)28(25,26)24-14-15(13-21)17-4-2-3-5-18(17)24/h2-7,12,14,22H,8-11H2,1H3
InChIKeyIZUNVVWUJBEIIT-UHFFFAOYSA-N
XLogP2.17
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile?
The IUPAC name of 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile (CID 118181405) is 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile?
The canonical SMILES for 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile is COc1ccc(S(=O)(=O)n2cc(C#N)c3ccccc32)cc1N1CCNCC1.
What is the InChIKey of 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile?
The InChIKey is IZUNVVWUJBEIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-20-7-6-16(12-19(20)23-10-8-22-9-11-23)28(25,26)24-14-15(13-21)17-4-2-3-5-18(17)24/h2-7,12,14,22H,8-11H2,1H3.
What are the key properties of 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile?
1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile is sourced from PubChem (CID 118181405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).