[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C16H22ClNO4S — CID 168672681

IUPAC[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)COc1ccc(CN2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C16H22ClNO4S/c1-12(2)10-22-15-5-3-13(4-6-15)8-18-9-14(7-16(18)19)11-23(17,20)21/h3-6,12,14H,7-11H2,1-2H3
InChIKeyNXABOCGUTDIVJU-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.64
Rot. Bonds7

About [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672681) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672681
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)COc1ccc(CN2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C16H22ClNO4S/c1-12(2)10-22-15-5-3-13(4-6-15)8-18-9-14(7-16(18)19)11-23(17,20)21/h3-6,12,14H,7-11H2,1-2H3
InChIKeyNXABOCGUTDIVJU-UHFFFAOYSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672695
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
[1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680933
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673832
[5-oxo-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673835
[5-oxo-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673807
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
4-amino-1-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-2-one
CID 112514914
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811
[5-oxo-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673804

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672681) is [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is CC(C)COc1ccc(CN2CC(CS(=O)(=O)Cl)CC2=O)cc1.
What is the InChIKey of [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is NXABOCGUTDIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-12(2)10-22-15-5-3-13(4-6-15)8-18-9-14(7-16(18)19)11-23(17,20)21/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 359.88 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).