3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

C22H28N4O4S — CID 78823071

IUPAC3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(CCC#N)Cc3ccco3)CC2)cc1C
InChIInChI=1S/C22H28N4O4S/c1-18-6-7-21(15-19(18)2)31(28,29)26-12-10-25(11-13-26)22(27)17-24(9-4-8-23)16-20-5-3-14-30-20/h3,5-7,14-15H,4,9-13,16-17H2,1-2H3
InChIKeyNCRMHXSHQQDLMF-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.15
Rot. Bonds8

About 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 78823071) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID78823071
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(CCC#N)Cc3ccco3)CC2)cc1C
InChIInChI=1S/C22H28N4O4S/c1-18-6-7-21(15-19(18)2)31(28,29)26-12-10-25(11-13-26)22(27)17-24(9-4-8-23)16-20-5-3-14-30-20/h3,5-7,14-15H,4,9-13,16-17H2,1-2H3
InChIKeyNCRMHXSHQQDLMF-UHFFFAOYSA-N
XLogP2.15
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile with MolForge

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Related Compounds

3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823036
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
CID 78822822
3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78820956
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 9331932
N,N-bis(2-cyanoethyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55370290
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166434939
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 167934091
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24664399
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 86910946
N-cyclopropyl-2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 8910156

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (CID 78823071) is 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(CCC#N)Cc3ccco3)CC2)cc1C.
What is the InChIKey of 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is NCRMHXSHQQDLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-18-6-7-21(15-19(18)2)31(28,29)26-12-10-25(11-13-26)22(27)17-24(9-4-8-23)16-20-5-3-14-30-20/h3,5-7,14-15H,4,9-13,16-17H2,1-2H3.
What are the key properties of 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 444.56 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 78823071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).