2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile

C23H22N4O4S — CID 3214073

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
SMILESCc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H22N4O4S/c1-16-2-4-20-17(12-16)13-18(15-24)23(25-20)26-6-8-27(9-7-26)32(28,29)19-3-5-21-22(14-19)31-11-10-30-21/h2-5,12-14H,6-11H2,1H3
InChIKeyDXCXCALBJCVYME-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.70
Rot. Bonds3

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile (PubChem CID 3214073) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
PubChem CID3214073
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
SMILESCc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1
InChIInChI=1S/C23H22N4O4S/c1-16-2-4-20-17(12-16)13-18(15-24)23(25-20)26-6-8-27(9-7-26)32(28,29)19-3-5-21-22(14-19)31-11-10-30-21/h2-5,12-14H,6-11H2,1H3
InChIKeyDXCXCALBJCVYME-UHFFFAOYSA-N
XLogP2.70
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile with MolForge

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Related Compounds

4-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 4858520
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid [2-(3-cyano-8-methyl-quinolin-2-ylamino)-ethyl]-amide
CID 648190
N-[2-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-ethyl]-benzenesulfonamide
CID 653027
2-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylquinoline-3-carbonitrile
CID 3214072
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-phenylquinazoline
CID 2563217
4-[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 40225217
Glucocerebrosidase-IN-2
CID 2460930
2-{4-[(4-Methoxyphenyl)sulfonyl]piperazin-1-yl}-4-methylquinoline
CID 17587530
4-[4-(3,4-Diethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylquinazoline
CID 40087277
3,4-dimethoxy-N-[(8-methyl-4-pyrrolidin-1-ylquinazolin-2-yl)methyl]benzenesulfonamide
CID 42423739
6-[4-(4-Methoxyphenyl)sulfonylpiperazin-1-yl]phenanthridine
CID 129906702
2-[4-(1,3-Benzodioxol-5-ylsulfonyl)piperazin-1-yl]quinoline
CID 145979386

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile (CID 3214073) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile is Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The InChIKey is DXCXCALBJCVYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-16-2-4-20-17(12-16)13-18(15-24)23(25-20)26-6-8-27(9-7-26)32(28,29)19-3-5-21-22(14-19)31-11-10-30-21/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile has a molecular weight of 450.52 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 3214073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).