N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

C19H22N4O3S2 — CID 2499398

IUPACN-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1
InChIInChI=1S/C19H22N4O3S2/c1-14-3-4-15(2)17(11-14)28(25,26)23-8-6-22(7-9-23)13-18(24)21-19-16(12-20)5-10-27-19/h3-5,10-11H,6-9,13H2,1-2H3,(H,21,24)
InChIKeyLKSOXZFPPRSRAO-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.18
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 2499398) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID2499398
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1
InChIInChI=1S/C19H22N4O3S2/c1-14-3-4-15(2)17(11-14)28(25,26)23-8-6-22(7-9-23)13-18(24)21-19-16(12-20)5-10-27-19/h3-5,10-11H,6-9,13H2,1-2H3,(H,21,24)
InChIKeyLKSOXZFPPRSRAO-UHFFFAOYSA-N
XLogP2.18
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 2499398) is N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is LKSOXZFPPRSRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-14-3-4-15(2)17(11-14)28(25,26)23-8-6-22(7-9-23)13-18(24)21-19-16(12-20)5-10-27-19/h3-5,10-11H,6-9,13H2,1-2H3,(H,21,24).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2499398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).