1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide

C12H15BrN2O4S — CID 168717385

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
SMILESCOc1ccc(Br)cc1CN1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H15BrN2O4S/c1-19-11-3-2-9(13)4-8(11)6-15-7-10(5-12(15)16)20(14,17)18/h2-4,10H,5-7H2,1H3,(H2,14,17,18)
InChIKeyIDQTVEFACDOVCD-UHFFFAOYSA-N
MW363.23 g/mol
LogP0.85
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide

1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide (PubChem CID 168717385) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
PubChem CID168717385
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
SMILESCOc1ccc(Br)cc1CN1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H15BrN2O4S/c1-19-11-3-2-9(13)4-8(11)6-15-7-10(5-12(15)16)20(14,17)18/h2-4,10H,5-7H2,1H3,(H2,14,17,18)
InChIKeyIDQTVEFACDOVCD-UHFFFAOYSA-N
XLogP0.85
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718297
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714138
4-amino-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159314
4-amino-1-[(5-ethyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 82159584
1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717353
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
1-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717723
1-(4-bromo-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717628
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
1-(4-bromo-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717626
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide (CID 168717385) is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide is COc1ccc(Br)cc1CN1CC(S(N)(=O)=O)CC1=O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide?
The InChIKey is IDQTVEFACDOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-19-11-3-2-9(13)4-8(11)6-15-7-10(5-12(15)16)20(14,17)18/h2-4,10H,5-7H2,1H3,(H2,14,17,18).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide?
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide has a molecular weight of 363.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonamide is sourced from PubChem (CID 168717385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).