[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone

C17H20N2O4S — CID 712595

IUPAC[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIInChI=1S/C17H20N2O4S/c1-13-5-6-15(12-14(13)2)24(21,22)19-9-7-18(8-10-19)17(20)16-4-3-11-23-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMGCSTDGTPUQDTK-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.04
Rot. Bonds3

About [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 712595) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID712595
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIInChI=1S/C17H20N2O4S/c1-13-5-6-15(12-14(13)2)24(21,22)19-9-7-18(8-10-19)17(20)16-4-3-11-23-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMGCSTDGTPUQDTK-UHFFFAOYSA-N
XLogP2.04
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-sulfamoylphenyl)ethyl]furan-2-carboxamide
CID 2905675
(4-Benzenesulfonyl-piperazin-1-yl)-furan-2-yl-methanone
CID 719657
N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
CID 146171280
N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
CID 146171282
2-(4-Fluoro-benzenesulfonylamino)-N-furan-2-ylmethyl-N-(phenethylcarbamoyl-methyl)-acetamide
CID 653223
1-[(4-Chlorobenzyl)sulfonyl]-4-(2-furoyl)piperazine
CID 2230064
4-{[3-Methyl-5-(pyrrolidin-1-ylsulfonyl)-1-benzofuran-2-yl]carbonyl}morpholine
CID 3239857
4-Dipropylsulfamoyl-N-furan-2-ylmethyl-benzamide
CID 1128083
[4-(4-Fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2238809
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2355620
1-[(3,4-Dimethylphenyl)sulfonyl]-4-(2-furylmethyl)piperazine
CID 17376577
N-Furan-2-ylmethyl-4-(4-methyl-piperidine-1-sulfonyl)-benzamide
CID 1044182

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone (CID 712595) is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is MGCSTDGTPUQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-13-5-6-15(12-14(13)2)24(21,22)19-9-7-18(8-10-19)17(20)16-4-3-11-23-16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 348.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 712595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).