1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H11BrClNO3S — CID 168711701

IUPAC1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)c(Br)c1
InChIInChI=1S/C11H11BrClNO3S/c1-7-2-3-10(9(12)4-7)14-6-8(5-11(14)15)18(13,16)17/h2-4,8H,5-6H2,1H3
InChIKeyUGRQPWKEQVCAFH-UHFFFAOYSA-N
MW352.64 g/mol
LogP2.43
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711701) has the molecular formula C11H11BrClNO3S and a molecular weight of 352.64 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711701
Molecular FormulaC11H11BrClNO3S
Molecular Weight352.64 g/mol
Exact Mass350.93
IUPAC Name1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)c(Br)c1
InChIInChI=1S/C11H11BrClNO3S/c1-7-2-3-10(9(12)4-7)14-6-8(5-11(14)15)18(13,16)17/h2-4,8H,5-6H2,1H3
InChIKeyUGRQPWKEQVCAFH-UHFFFAOYSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.64
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712545
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(4-bromo-2-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712530
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-(6-bromo-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712539
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711783
1-(2-bromo-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715621
1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711106
1-(2-bromo-4-methylphenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113190339

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711701) is 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride is Cc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is UGRQPWKEQVCAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO3S/c1-7-2-3-10(9(12)4-7)14-6-8(5-11(14)15)18(13,16)17/h2-4,8H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 352.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).