4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C21H29N3O6S — CID 55347391

IUPAC4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H29N3O6S/c25-20(23-9-11-24(12-10-23)21(26)19-4-2-14-30-19)16-5-7-18(8-6-16)31(27,28)22-15-17-3-1-13-29-17/h5-8,17,19,22H,1-4,9-15H2
InChIKeyXKTJEHAFDJZLMI-UHFFFAOYSA-N
MW451.55 g/mol
LogP0.61
Rot. Bonds6

About 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 55347391) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID55347391
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H29N3O6S/c25-20(23-9-11-24(12-10-23)21(26)19-4-2-14-30-19)16-5-7-18(8-6-16)31(27,28)22-15-17-3-1-13-29-17/h5-8,17,19,22H,1-4,9-15H2
InChIKeyXKTJEHAFDJZLMI-UHFFFAOYSA-N
XLogP0.61
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide with MolForge

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Related Compounds

1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55379416
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 166196809
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43042178
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
N,N-dimethyl-4-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8933051
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40939133

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 55347391) is 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is XKTJEHAFDJZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c25-20(23-9-11-24(12-10-23)21(26)19-4-2-14-30-19)16-5-7-18(8-6-16)31(27,28)22-15-17-3-1-13-29-17/h5-8,17,19,22H,1-4,9-15H2.
What are the key properties of 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 55347391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).