methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate

C14H16ClNO5S — CID 168711830

IUPACmethyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(N2CC(S(=O)(=O)Cl)CC2=O)c(C)c1
InChIInChI=1S/C14H16ClNO5S/c1-8-4-10(14(18)21-3)5-9(2)13(8)16-7-11(6-12(16)17)22(15,19)20/h4-5,11H,6-7H2,1-3H3
InChIKeyXDPRVBCGXAOIAQ-UHFFFAOYSA-N
MW345.80 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate

methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate (PubChem CID 168711830) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate
PubChem CID168711830
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Namemethyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(N2CC(S(=O)(=O)Cl)CC2=O)c(C)c1
InChIInChI=1S/C14H16ClNO5S/c1-8-4-10(14(18)21-3)5-9(2)13(8)16-7-11(6-12(16)17)22(15,19)20/h4-5,11H,6-7H2,1-3H3
InChIKeyXDPRVBCGXAOIAQ-UHFFFAOYSA-N
XLogP1.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168711370
methyl 5-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)furan-2-carboxylate
CID 168711410
1-(2,6-difluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711499
1-(4-hydroxy-2,6-dimethylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717885
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 4-[[5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186819
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717592
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(2-methyl-5-propan-2-ylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711106
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)pyrrolidin-2-one
CID 168688290
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate (CID 168711830) is methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(N2CC(S(=O)(=O)Cl)CC2=O)c(C)c1.
What is the InChIKey of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate?
The InChIKey is XDPRVBCGXAOIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-8-4-10(14(18)21-3)5-9(2)13(8)16-7-11(6-12(16)17)22(15,19)20/h4-5,11H,6-7H2,1-3H3.
What are the key properties of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate?
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate has a molecular weight of 345.80 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate is sourced from PubChem (CID 168711830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).