3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C17H23N3O5S — CID 109063902

IUPAC3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=CN1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CCCO3)c2)CC1
InChIInChI=1S/C17H23N3O5S/c21-13-19-6-8-20(9-7-19)17(22)14-3-1-5-16(11-14)26(23,24)18-12-15-4-2-10-25-15/h1,3,5,11,13,15,18H,2,4,6-10,12H2
InChIKeyVFTJEVLRKSBPGR-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.06
Rot. Bonds6

About 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 109063902) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID109063902
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=CN1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CCCO3)c2)CC1
InChIInChI=1S/C17H23N3O5S/c21-13-19-6-8-20(9-7-19)17(22)14-3-1-5-16(11-14)26(23,24)18-12-15-4-2-10-25-15/h1,3,5,11,13,15,18H,2,4,6-10,12H2
InChIKeyVFTJEVLRKSBPGR-UHFFFAOYSA-N
XLogP0.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55851242
3-(4-methylsulfonylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55822182
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98381430
ethyl 1-[3-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 43002481
3-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 136519074
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352
N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 72896002
3-(4-formylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109064404
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
3-(2,5-dimethylmorpholine-4-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55586374
3-(oxolan-2-ylmethylsulfamoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364440

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 109063902) is 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=CN1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CCCO3)c2)CC1.
What is the InChIKey of 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is VFTJEVLRKSBPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-13-19-6-8-20(9-7-19)17(22)14-3-1-5-16(11-14)26(23,24)18-12-15-4-2-10-25-15/h1,3,5,11,13,15,18H,2,4,6-10,12H2.
What are the key properties of 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 381.45 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 109063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).