2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride

C13H16ClNO4S — CID 82909723

IUPAC2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OC1CCN(C)C1=O
InChIInChI=1S/C13H16ClNO4S/c1-8-7-12(20(14,17)18)9(2)6-11(8)19-10-4-5-15(3)13(10)16/h6-7,10H,4-5H2,1-3H3
InChIKeyPBPQVTAMGLGSIW-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.84
Rot. Bonds3

About 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride

2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride (PubChem CID 82909723) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride
PubChem CID82909723
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OC1CCN(C)C1=O
InChIInChI=1S/C13H16ClNO4S/c1-8-7-12(20(14,17)18)9(2)6-11(8)19-10-4-5-15(3)13(10)16/h6-7,10H,4-5H2,1-3H3
InChIKeyPBPQVTAMGLGSIW-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride?
The IUPAC name of 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride (CID 82909723) is 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride.
What is the SMILES notation for 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride?
The canonical SMILES for 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C)cc1OC1CCN(C)C1=O.
What is the InChIKey of 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride?
The InChIKey is PBPQVTAMGLGSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-7-12(20(14,17)18)9(2)6-11(8)19-10-4-5-15(3)13(10)16/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride?
2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonyl chloride is sourced from PubChem (CID 82909723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).