1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride

C12H13Cl2NO3S — CID 168711841

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(CN2CC(S(=O)(=O)Cl)CC2=O)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3S/c1-8-2-3-9(11(13)4-8)6-15-7-10(5-12(15)16)19(14,17)18/h2-4,10H,5-7H2,1H3
InChIKeySKTGIUDSFKNQQV-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.32
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711841) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711841
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(CN2CC(S(=O)(=O)Cl)CC2=O)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3S/c1-8-2-3-9(11(13)4-8)6-15-7-10(5-12(15)16)19(14,17)18/h2-4,10H,5-7H2,1H3
InChIKeySKTGIUDSFKNQQV-UHFFFAOYSA-N
XLogP2.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 168688256
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502
1-[(2,3-dichlorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712216
1-[(2-chloro-3-pyridinyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712228
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
1-[2-(2-chlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712089
5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride
CID 168712180
5-oxo-1-(quinolin-4-ylmethyl)pyrrolidine-3-sulfonyl chloride
CID 168712231
1-benzyl-N-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 143820682
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
1-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711199
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717385

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711841) is 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride is Cc1ccc(CN2CC(S(=O)(=O)Cl)CC2=O)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is SKTGIUDSFKNQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-8-2-3-9(11(13)4-8)6-15-7-10(5-12(15)16)19(14,17)18/h2-4,10H,5-7H2,1H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 322.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).