N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide

C20H25N5O5S — CID 55815739

IUPACN-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H25N5O5S/c21-8-3-9-22-31(29,30)17-6-4-16(5-7-17)18(26)24-12-14-25(15-13-24)20(28)19(27)23-10-1-2-11-23/h4-7,22H,1-3,9-15H2
InChIKeyJHEDWRHGOKSCGX-UHFFFAOYSA-N
MW447.52 g/mol
LogP-0.21
Rot. Bonds5

About N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide

N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55815739) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55815739
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H25N5O5S/c21-8-3-9-22-31(29,30)17-6-4-16(5-7-17)18(26)24-12-14-25(15-13-24)20(28)19(27)23-10-1-2-11-23/h4-7,22H,1-3,9-15H2
InChIKeyJHEDWRHGOKSCGX-UHFFFAOYSA-N
XLogP-0.21
TPSA130.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55379416
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
N-[1-[4-(2-cyanoethylsulfamoyl)benzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 32512650
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
N-(2-cyanoethyl)-4-[(2R)-2-cyclohexylmorpholine-4-carbonyl]benzenesulfonamide
CID 97305932
4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
N-[3-(dimethylamino)propyl]-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059405
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905
4-chloro-N-[2-[4-(piperidine-1-carbonyl)phenyl]ethyl]benzenesulfonamide
CID 54037896
N-(2-cyanoethyl)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)benzenesulfonamide
CID 43074276
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55815739) is N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is JHEDWRHGOKSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c21-8-3-9-22-31(29,30)17-6-4-16(5-7-17)18(26)24-12-14-25(15-13-24)20(28)19(27)23-10-1-2-11-23/h4-7,22H,1-3,9-15H2.
What are the key properties of N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 447.52 g/mol, XLogP of -0.21, 5 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-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55815739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).