[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C15H20ClNO3S — CID 168672650

IUPAC[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)(C)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C15H20ClNO3S/c1-15(2,3)12-4-6-13(7-5-12)17-9-11(8-14(17)18)10-21(16,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyKIMFXABLBBQGPY-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.91
Rot. Bonds3

About [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672650) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672650
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)(C)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C15H20ClNO3S/c1-15(2,3)12-4-6-13(7-5-12)17-9-11(8-14(17)18)10-21(16,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyKIMFXABLBBQGPY-UHFFFAOYSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
CID 10711185
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168672815
[5-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674345
[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043
[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673111
[1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674395
[1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673237
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672650) is [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CC(C)(C)c1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is KIMFXABLBBQGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-15(2,3)12-4-6-13(7-5-12)17-9-11(8-14(17)18)10-21(16,19)20/h4-7,11H,8-10H2,1-3H3.
What are the key properties of [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 329.85 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).