1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride

C14H18ClNO3S — CID 168711106

IUPAC1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(C(C)C)cc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C14H18ClNO3S/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(7-14(16)17)20(15,18)19/h4-6,9,12H,7-8H2,1-3H3
InChIKeyJMWOMALWRHXJGF-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.79
Rot. Bonds3

About 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711106) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711106
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(C(C)C)cc1N1CC(S(=O)(=O)Cl)CC1=O
InChIInChI=1S/C14H18ClNO3S/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(7-14(16)17)20(15,18)19/h4-6,9,12H,7-8H2,1-3H3
InChIKeyJMWOMALWRHXJGF-UHFFFAOYSA-N
XLogP2.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717723
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711652
1-(5-cyano-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717724
1-[5-(hydroxymethyl)-2-methylphenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717729
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168507831
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate
CID 168711830
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
1-(4-bromo-2-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712530

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711106) is 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride is Cc1ccc(C(C)C)cc1N1CC(S(=O)(=O)Cl)CC1=O.
What is the InChIKey of 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is JMWOMALWRHXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(7-14(16)17)20(15,18)19/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 315.82 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).