4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide

C22H22N4O4S — CID 32758925

IUPAC4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H22N4O4S/c23-12-3-13-24-31(28,29)18-8-6-17(7-9-18)22(27)26-14-10-16(11-15-26)21-25-19-4-1-2-5-20(19)30-21/h1-2,4-9,16,24H,3,10-11,13-15H2
InChIKeyWYGDQLMMYIRPRU-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.04
Rot. Bonds6

About 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide

4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide (PubChem CID 32758925) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
PubChem CID32758925
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H22N4O4S/c23-12-3-13-24-31(28,29)18-8-6-17(7-9-18)22(27)26-14-10-16(11-15-26)21-25-19-4-1-2-5-20(19)30-21/h1-2,4-9,16,24H,3,10-11,13-15H2
InChIKeyWYGDQLMMYIRPRU-UHFFFAOYSA-N
XLogP3.04
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55379416
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
N-[1-[4-(2-cyanoethylsulfamoyl)benzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512650
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 21007916
N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
CID 97305932
3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 31187389

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide (CID 32758925) is 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide?
The InChIKey is WYGDQLMMYIRPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-12-3-13-24-31(28,29)18-8-6-17(7-9-18)22(27)26-14-10-16(11-15-26)21-25-19-4-1-2-5-20(19)30-21/h1-2,4-9,16,24H,3,10-11,13-15H2.
What are the key properties of 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide?
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide is sourced from PubChem (CID 32758925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).