4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one

C24H29ClN2O4S — CID 158057819

IUPAC4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one
SMILESCCC1CCN(c2ccc(S(=O)(=O)Cl)cc2)C1=O.CCC1CCN(c2ccccc2)C1=O
InChIInChI=1S/C12H14ClNO3S.C12H15NO/c1-2-9-7-8-14(12(9)15)10-3-5-11(6-4-10)18(13,16)17;1-2-10-8-9-13(12(10)14)11-6-4-3-5-7-11/h3-6,9H,2,7-8H2,1H3;3-7,10H,2,8-9H2,1H3
InChIKeyFKGYGZOCMFPWBI-UHFFFAOYSA-N
MW477.03 g/mol
LogP4.83
Rot. Bonds5

About 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one

4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one (PubChem CID 158057819) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one
PubChem CID158057819
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one
SMILESCCC1CCN(c2ccc(S(=O)(=O)Cl)cc2)C1=O.CCC1CCN(c2ccccc2)C1=O
InChIInChI=1S/C12H14ClNO3S.C12H15NO/c1-2-9-7-8-14(12(9)15)10-3-5-11(6-4-10)18(13,16)17;1-2-10-8-9-13(12(10)14)11-6-4-3-5-7-11/h3-6,9H,2,7-8H2,1H3;3-7,10H,2,8-9H2,1H3
InChIKeyFKGYGZOCMFPWBI-UHFFFAOYSA-N
XLogP4.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one (CID 158057819) is 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one is CCC1CCN(c2ccc(S(=O)(=O)Cl)cc2)C1=O.CCC1CCN(c2ccccc2)C1=O.
What is the InChIKey of 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one?
The InChIKey is FKGYGZOCMFPWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S.C12H15NO/c1-2-9-7-8-14(12(9)15)10-3-5-11(6-4-10)18(13,16)17;1-2-10-8-9-13(12(10)14)11-6-4-3-5-7-11/h3-6,9H,2,7-8H2,1H3;3-7,10H,2,8-9H2,1H3.
What are the key properties of 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one?
4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one has a molecular weight of 477.03 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 158057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).