furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone

C20H24N6O4S — CID 651120

IUPACfuran-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C20H24N6O4S/c1-15-5-7-17(8-6-15)31(28,29)14-26-19(21-22-23-26)16(2)24-9-11-25(12-10-24)20(27)18-4-3-13-30-18/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyJROFCZWLFUHOTP-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.52
Rot. Bonds6

About furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone

furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 651120) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone
PubChem CID651120
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Namefuran-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C20H24N6O4S/c1-15-5-7-17(8-6-15)31(28,29)14-26-19(21-22-23-26)16(2)24-9-11-25(12-10-24)20(27)18-4-3-13-30-18/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyJROFCZWLFUHOTP-UHFFFAOYSA-N
XLogP1.52
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Furan-2-yl-{4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazin-1-yl}-methanone
CID 648185
Furan-2-yl-(4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-methanone
CID 648836
{4-[(1-Cyclohexyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 650097
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-amine
CID 651400
(4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 651772
(4-{(4-Fluoro-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655575
{4-[(2-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 656214
(4-{[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 3209098
{4-[[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-(4-fluoro-phenyl)-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 3209105
Furan-2-yl-{4-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(2-methoxy-phenyl)-methyl]-piperazin-1-yl}-methanone
CID 3209343

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone (CID 651120) is furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)Cn2nnnc2C(C)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is JROFCZWLFUHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-15-5-7-17(8-6-15)31(28,29)14-26-19(21-22-23-26)16(2)24-9-11-25(12-10-24)20(27)18-4-3-13-30-18/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone?
furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 444.52 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 651120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).