2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H20N6O6S2 — CID 30096126

IUPAC2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N6O6S2/c26-18(13-32-19-21-20-14-23(19)12-16-4-2-10-31-16)22-6-8-24(9-7-22)33(29,30)17-5-1-3-15(11-17)25(27)28/h1-5,10-11,14H,6-9,12-13H2
InChIKeySXAONEZDRMSARN-UHFFFAOYSA-N
MW492.54 g/mol
LogP1.45
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 30096126) has the molecular formula C19H20N6O6S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID30096126
Molecular FormulaC19H20N6O6S2
Molecular Weight492.54 g/mol
Exact Mass492.09
IUPAC Name2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nncn1Cc1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N6O6S2/c26-18(13-32-19-21-20-14-23(19)12-16-4-2-10-31-16)22-6-8-24(9-7-22)33(29,30)17-5-1-3-15(11-17)25(27)28/h1-5,10-11,14H,6-9,12-13H2
InChIKeySXAONEZDRMSARN-UHFFFAOYSA-N
XLogP1.45
TPSA144.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24587280
N-(2-chloro-4-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18283079
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 51302426
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868226
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24601556
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660
N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 24669255
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 30096126) is 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSc1nncn1Cc1ccco1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SXAONEZDRMSARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O6S2/c26-18(13-32-19-21-20-14-23(19)12-16-4-2-10-31-16)22-6-8-24(9-7-22)33(29,30)17-5-1-3-15(11-17)25(27)28/h1-5,10-11,14H,6-9,12-13H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 492.54 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 30096126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).