4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C15H20N4O3S — CID 71916159

IUPAC4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCCC1CN1CCCC1
InChIInChI=1S/C15H20N4O3S/c20-23(21,14-7-3-6-13-15(14)17-22-16-13)19-10-4-5-12(19)11-18-8-1-2-9-18/h3,6-7,12H,1-2,4-5,8-11H2
InChIKeyXCDLEDPOVZKKQD-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.47
Rot. Bonds4

About 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole

4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 71916159) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID71916159
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCCC1CN1CCCC1
InChIInChI=1S/C15H20N4O3S/c20-23(21,14-7-3-6-13-15(14)17-22-16-13)19-10-4-5-12(19)11-18-8-1-2-9-18/h3,6-7,12H,1-2,4-5,8-11H2
InChIKeyXCDLEDPOVZKKQD-UHFFFAOYSA-N
XLogP1.47
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
4-(4-cyclohexylpiperazin-4-ium-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 6963599
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyclopentylpiperidine-3-carboxamide
CID 4306785
(3R)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 7014300
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 95229855
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 120764643
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 17378915
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 15993913
N-(4-acetylphenyl)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-3-carboxamide
CID 22430705

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 71916159) is 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CCCC1CN1CCCC1.
What is the InChIKey of 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is XCDLEDPOVZKKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c20-23(21,14-7-3-6-13-15(14)17-22-16-13)19-10-4-5-12(19)11-18-8-1-2-9-18/h3,6-7,12H,1-2,4-5,8-11H2.
What are the key properties of 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 336.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 71916159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).