N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide

C15H20N4O3S — CID 56741309

IUPACN-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCC1CCN(Cc2cccc3nonc23)C1
InChIInChI=1S/C15H20N4O3S/c1-2-8-23(20,21)16-9-12-6-7-19(10-12)11-13-4-3-5-14-15(13)18-22-17-14/h2-5,12,16H,1,6-11H2
InChIKeyZYKVAHCJDXAZMR-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.15
Rot. Bonds7

About N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide

N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide (PubChem CID 56741309) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide
PubChem CID56741309
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC NameN-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCC1CCN(Cc2cccc3nonc23)C1
InChIInChI=1S/C15H20N4O3S/c1-2-8-23(20,21)16-9-12-6-7-19(10-12)11-13-4-3-5-14-15(13)18-22-17-14/h2-5,12,16H,1,6-11H2
InChIKeyZYKVAHCJDXAZMR-UHFFFAOYSA-N
XLogP1.15
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide
CID 95211325
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
CID 97285714
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 164635879
N-[[(3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42525815
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
N-[[(3S)-1-[[2-(5-methylfuran-2-yl)phenyl]methyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 95205463
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044
4-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 131934227
3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25364986
4-[[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 126437669
N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 95229855

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide (CID 56741309) is N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NCC1CCN(Cc2cccc3nonc23)C1.
What is the InChIKey of N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide?
The InChIKey is ZYKVAHCJDXAZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-2-8-23(20,21)16-9-12-6-7-19(10-12)11-13-4-3-5-14-15(13)18-22-17-14/h2-5,12,16H,1,6-11H2.
What are the key properties of N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide?
N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide has a molecular weight of 336.42 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 56741309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).