[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride

C15H20ClNO4S — CID 168672695

IUPAC[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)Oc1ccc(CN2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C15H20ClNO4S/c1-11(2)21-14-5-3-12(4-6-14)8-17-9-13(7-15(17)18)10-22(16,19)20/h3-6,11,13H,7-10H2,1-2H3
InChIKeyCVUMLXGLAHXNLN-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.39
Rot. Bonds6

About [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride

[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672695) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672695
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
SMILESCC(C)Oc1ccc(CN2CC(CS(=O)(=O)Cl)CC2=O)cc1
InChIInChI=1S/C15H20ClNO4S/c1-11(2)21-14-5-3-12(4-6-14)8-17-9-13(7-15(17)18)10-22(16,19)20/h3-6,11,13H,7-10H2,1-2H3
InChIKeyCVUMLXGLAHXNLN-UHFFFAOYSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672681
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696082
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-propan-2-yloxybenzamide
CID 16919284
[5-oxo-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673835
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673832
[1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680933
[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
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride (CID 168672695) is [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride is CC(C)Oc1ccc(CN2CC(CS(=O)(=O)Cl)CC2=O)cc1.
What is the InChIKey of [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is CVUMLXGLAHXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-11(2)21-14-5-3-12(4-6-14)8-17-9-13(7-15(17)18)10-22(16,19)20/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 345.85 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).