4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H28N4O8S2 — CID 46088942

IUPAC4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H28N4O8S2/c1-33-22-8-7-19(35(29,30)23-16-18-5-3-13-34-18)15-21(22)24-9-11-25(12-10-24)36(31,32)20-6-2-4-17(14-20)26(27)28/h2,4,6-8,14-15,18,23H,3,5,9-13,16H2,1H3
InChIKeySKYUAQPPKLNLJJ-UHFFFAOYSA-N
MW540.62 g/mol
LogP1.57
Rot. Bonds9

About 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 46088942) has the molecular formula C22H28N4O8S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID46088942
Molecular FormulaC22H28N4O8S2
Molecular Weight540.62 g/mol
Exact Mass540.13
IUPAC Name4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H28N4O8S2/c1-33-22-8-7-19(35(29,30)23-16-18-5-3-13-34-18)15-21(22)24-9-11-25(12-10-24)36(31,32)20-6-2-4-17(14-20)26(27)28/h2,4,6-8,14-15,18,23H,3,5,9-13,16H2,1H3
InChIKeySKYUAQPPKLNLJJ-UHFFFAOYSA-N
XLogP1.57
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98418735
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088955
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088940
4-methoxy-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769745
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769958
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92758585
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
4-methoxy-N-(oxolan-2-ylmethyl)-3-propan-2-ylbenzenesulfonamide
CID 6471718
4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19132665

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 46088942) is 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is SKYUAQPPKLNLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O8S2/c1-33-22-8-7-19(35(29,30)23-16-18-5-3-13-34-18)15-21(22)24-9-11-25(12-10-24)36(31,32)20-6-2-4-17(14-20)26(27)28/h2,4,6-8,14-15,18,23H,3,5,9-13,16H2,1H3.
What are the key properties of 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 540.62 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46088942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).