1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine

C20H23N3O5S — CID 26448145

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5S/c1-29(26,27)17-3-4-18(19(13-17)23(24)25)22-9-7-21(8-10-22)14-15-2-5-20-16(12-15)6-11-28-20/h2-5,12-13H,6-11,14H2,1H3
InChIKeySJKVBQKMSHEHBQ-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.26
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 26448145) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID26448145
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5S/c1-29(26,27)17-3-4-18(19(13-17)23(24)25)22-9-7-21(8-10-22)14-15-2-5-20-16(12-15)6-11-28-20/h2-5,12-13H,6-11,14H2,1H3
InChIKeySJKVBQKMSHEHBQ-UHFFFAOYSA-N
XLogP2.26
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30645578
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-(4-bromophenyl)sulfonyl-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine
CID 26542079
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
1-(2,3-dihydro-1-benzofuran-6-ylmethyl)-4-(5-methylsulfonyl-3-pyridinyl)piperazine
CID 166989734
2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101778
(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 55827007
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine (CID 26448145) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is CS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is SJKVBQKMSHEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-29(26,27)17-3-4-18(19(13-17)23(24)25)22-9-7-21(8-10-22)14-15-2-5-20-16(12-15)6-11-28-20/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 417.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 26448145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).