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

C11H8Cl2N2O4S — CID 168712938

IUPAC1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C11H8Cl2N2O4S/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyIMKQLKAVCZQOJM-UHFFFAOYSA-N
MW335.17 g/mol
LogP2.16
Rot. Bonds2

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

1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712938) has the molecular formula C11H8Cl2N2O4S and a molecular weight of 335.17 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712938
Molecular FormulaC11H8Cl2N2O4S
Molecular Weight335.17 g/mol
Exact Mass333.96
IUPAC Name1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C11H8Cl2N2O4S/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyIMKQLKAVCZQOJM-UHFFFAOYSA-N
XLogP2.16
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712947
1-(5-chloro-1,3-benzoxazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664257
[1-(5-bromo-1,3-benzoxazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683315
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712451
1-(5-bromo-1,3-benzoxazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686637
(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one
CID 96571549
1-(4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712929
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]cyclopropanesulfonamide
CID 154883057
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450
N-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanesulfonamide
CID 166603296

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712938) is 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is IMKQLKAVCZQOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4S/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2.
What are the key properties of 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 335.17 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzoxazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).