1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H9ClN2O4S — CID 168712947

IUPAC1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nc2ccccc2o1
InChIInChI=1S/C11H9ClN2O4S/c12-19(16,17)7-5-10(15)14(6-7)11-13-8-3-1-2-4-9(8)18-11/h1-4,7H,5-6H2
InChIKeyGYMRLMPHWPYLCW-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.50
Rot. Bonds2

About 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712947) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712947
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nc2ccccc2o1
InChIInChI=1S/C11H9ClN2O4S/c12-19(16,17)7-5-10(15)14(6-7)11-13-8-3-1-2-4-9(8)18-11/h1-4,7H,5-6H2
InChIKeyGYMRLMPHWPYLCW-UHFFFAOYSA-N
XLogP1.50
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712938
4-amino-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-one
CID 168701308
5-oxo-1-pyrimidin-2-ylpyrrolidine-3-sulfonyl chloride
CID 168712980
1-isoquinolin-1-yl-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712977
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
1-(4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712929
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712710
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664257
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712451
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683315

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712947) is 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is GYMRLMPHWPYLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c12-19(16,17)7-5-10(15)14(6-7)11-13-8-3-1-2-4-9(8)18-11/h1-4,7H,5-6H2.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 300.72 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).