2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

C18H21N3O3S2 — CID 110349475

IUPAC2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C#N)c3cccs3)CC2)c(C)c1
InChIInChI=1S/C18H21N3O3S2/c1-14-12-15(24-2)5-6-18(14)26(22,23)21-9-7-20(8-10-21)16(13-19)17-4-3-11-25-17/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeySWBPORFHGSXILD-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.64
Rot. Bonds5

About 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349475) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349475
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C#N)c3cccs3)CC2)c(C)c1
InChIInChI=1S/C18H21N3O3S2/c1-14-12-15(24-2)5-6-18(14)26(22,23)21-9-7-20(8-10-21)16(13-19)17-4-3-11-25-17/h3-6,11-12,16H,7-10H2,1-2H3
InChIKeySWBPORFHGSXILD-UHFFFAOYSA-N
XLogP2.64
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349496
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349930
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750517
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349497
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 113075257
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076150
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349842
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404258
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110349570

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349475) is 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is COc1ccc(S(=O)(=O)N2CCN(C(C#N)c3cccs3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is SWBPORFHGSXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-14-12-15(24-2)5-6-18(14)26(22,23)21-9-7-20(8-10-21)16(13-19)17-4-3-11-25-17/h3-6,11-12,16H,7-10H2,1-2H3.
What are the key properties of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 391.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).