2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile

C19H18N4O2S2 — CID 110348607

IUPAC2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4cc3C#N)CC2)s1
InChIInChI=1S/C19H18N4O2S2/c1-14-6-7-18(26-14)27(24,25)23-10-8-22(9-11-23)19-16(13-20)12-15-4-2-3-5-17(15)21-19/h2-7,12H,8-11H2,1H3
InChIKeyZILZJZKCGNYTRQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.99
Rot. Bonds3

About 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile

2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 110348607) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
PubChem CID110348607
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4cc3C#N)CC2)s1
InChIInChI=1S/C19H18N4O2S2/c1-14-6-7-18(26-14)27(24,25)23-10-8-22(9-11-23)19-16(13-20)12-15-4-2-3-5-17(15)21-19/h2-7,12H,8-11H2,1H3
InChIKeyZILZJZKCGNYTRQ-UHFFFAOYSA-N
XLogP2.99
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile
CID 110348609
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 146074623
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348555
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
1-(2-chlorophenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 51182519
2-methyl-6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122350047
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)quinoline-3-carbonitrile
CID 106314206
1-(2-tert-butylphenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 113076523
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 110348550
2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 1451733
2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile
CID 1451710
4-(benzenesulfonyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 90589444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile (CID 110348607) is 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile is Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4cc3C#N)CC2)s1.
What is the InChIKey of 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is ZILZJZKCGNYTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-14-6-7-18(26-14)27(24,25)23-10-8-22(9-11-23)19-16(13-20)12-15-4-2-3-5-17(15)21-19/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile?
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 110348607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).