[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C22H21N3O6S — CID 26865488

IUPAC[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H21N3O6S/c26-22(21-11-10-19(31-21)16-32(29,30)20-4-2-1-3-5-20)24-14-12-23(13-15-24)17-6-8-18(9-7-17)25(27)28/h1-11H,12-16H2
InChIKeyRDHUEYDAUQBXJP-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.12
Rot. Bonds6

About [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 26865488) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID26865488
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H21N3O6S/c26-22(21-11-10-19(31-21)16-32(29,30)20-4-2-1-3-5-20)24-14-12-23(13-15-24)17-6-8-18(9-7-17)25(27)28/h1-11H,12-16H2
InChIKeyRDHUEYDAUQBXJP-UHFFFAOYSA-N
XLogP3.12
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42659378
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
[5-(benzenesulfonylmethyl)furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3242171
[5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3907012
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 171476486
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5307553
[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 102554617
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 3593666
[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307714
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 26865488) is [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RDHUEYDAUQBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-22(21-11-10-19(31-21)16-32(29,30)20-4-2-1-3-5-20)24-14-12-23(13-15-24)17-6-8-18(9-7-17)25(27)28/h1-11H,12-16H2.
What are the key properties of [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 455.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26865488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).