2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile

C22H22N4O3S — CID 3214072

IUPAC2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc1
InChIInChI=1S/C22H22N4O3S/c1-16-3-8-21-17(13-16)14-18(15-23)22(24-21)25-9-11-26(12-10-25)30(27,28)20-6-4-19(29-2)5-7-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQIWICSQKMCMGIS-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.93
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile (PubChem CID 3214072) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile
PubChem CID3214072
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc1
InChIInChI=1S/C22H22N4O3S/c1-16-3-8-21-17(13-16)14-18(15-23)22(24-21)25-9-11-26(12-10-25)30(27,28)20-6-4-19(29-2)5-7-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyQIWICSQKMCMGIS-UHFFFAOYSA-N
XLogP2.93
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile (CID 3214072) is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile is COc1ccc(S(=O)(=O)N2CCN(c3nc4ccc(C)cc4cc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The InChIKey is QIWICSQKMCMGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-16-3-8-21-17(13-16)14-18(15-23)22(24-21)25-9-11-26(12-10-25)30(27,28)20-6-4-19(29-2)5-7-20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile?
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 3214072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).