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

C19H24N4O5S — CID 55379416

IUPACN-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C19H24N4O5S/c20-8-2-9-21-29(26,27)16-6-4-15(5-7-16)18(24)22-10-12-23(13-11-22)19(25)17-3-1-14-28-17/h4-7,17,21H,1-3,9-14H2
InChIKeyQJZUCCFBTHKKHZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP0.34
Rot. Bonds6

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

N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55379416) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55379416
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC NameN-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C19H24N4O5S/c20-8-2-9-21-29(26,27)16-6-4-15(5-7-16)18(24)22-10-12-23(13-11-22)19(25)17-3-1-14-28-17/h4-7,17,21H,1-3,9-14H2
InChIKeyQJZUCCFBTHKKHZ-UHFFFAOYSA-N
XLogP0.34
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
CID 97305932
N,N-dimethyl-4-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8933051
N-[1-[4-(2-cyanoethylsulfamoyl)benzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512650
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55347495
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
N-cyclohexyl-N-methyl-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55406002
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 4878720

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55379416) is N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is QJZUCCFBTHKKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c20-8-2-9-21-29(26,27)16-6-4-15(5-7-16)18(24)22-10-12-23(13-11-22)19(25)17-3-1-14-28-17/h4-7,17,21H,1-3,9-14H2.
What are the key properties of N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55379416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).