[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H14BrClN2O4S — CID 168681124

IUPAC[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cc(N2CC(CS(N)(=O)=O)CC2=O)c(Cl)cc1Br
InChIInChI=1S/C12H14BrClN2O4S/c1-20-11-4-10(9(14)3-8(11)13)16-5-7(2-12(16)17)6-21(15,18)19/h3-4,7H,2,5-6H2,1H3,(H2,15,18,19)
InChIKeyOVQNALAQTZKNHA-UHFFFAOYSA-N
MW397.68 g/mol
LogP1.75
Rot. Bonds4

About [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168681124) has the molecular formula C12H14BrClN2O4S and a molecular weight of 397.68 g/mol. Its IUPAC name is [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168681124
Molecular FormulaC12H14BrClN2O4S
Molecular Weight397.68 g/mol
Exact Mass395.95
IUPAC Name[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCOc1cc(N2CC(CS(N)(=O)=O)CC2=O)c(Cl)cc1Br
InChIInChI=1S/C12H14BrClN2O4S/c1-20-11-4-10(9(14)3-8(11)13)16-5-7(2-12(16)17)6-21(15,18)19/h3-4,7H,2,5-6H2,1H3,(H2,15,18,19)
InChIKeyOVQNALAQTZKNHA-UHFFFAOYSA-N
XLogP1.75
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.68
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696
[1-(4-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681206
[1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676772
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682704
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(3-bromo-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681236
[1-[4-methoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681139

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168681124) is [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is COc1cc(N2CC(CS(N)(=O)=O)CC2=O)c(Cl)cc1Br.
What is the InChIKey of [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OVQNALAQTZKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O4S/c1-20-11-4-10(9(14)3-8(11)13)16-5-7(2-12(16)17)6-21(15,18)19/h3-4,7H,2,5-6H2,1H3,(H2,15,18,19).
What are the key properties of [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 397.68 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168681124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).