4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole

C10H11N3O3S — CID 5211140

IUPAC4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCCC1
InChIInChI=1S/C10H11N3O3S/c14-17(15,13-6-1-2-7-13)9-5-3-4-8-10(9)12-16-11-8/h3-5H,1-2,6-7H2
InChIKeyCDOCBDRKLHNIMX-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.01
Rot. Bonds2

About 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole

4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole (PubChem CID 5211140) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole
PubChem CID5211140
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCCC1
InChIInChI=1S/C10H11N3O3S/c14-17(15,13-6-1-2-7-13)9-5-3-4-8-10(9)12-16-11-8/h3-5H,1-2,6-7H2
InChIKeyCDOCBDRKLHNIMX-UHFFFAOYSA-N
XLogP1.01
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole (CID 5211140) is 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole?
The InChIKey is CDOCBDRKLHNIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c14-17(15,13-6-1-2-7-13)9-5-3-4-8-10(9)12-16-11-8/h3-5H,1-2,6-7H2.
What are the key properties of 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole?
4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole has a molecular weight of 253.28 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 5211140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).