1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine

C13H18BrNO3S — CID 63219127

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-13(2)7-4-8-15(13)19(16,17)10-5-6-12(18-3)11(14)9-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyNWOFMJDOUWVAAF-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.02
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine

1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine (PubChem CID 63219127) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
PubChem CID63219127
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1Br
InChIInChI=1S/C13H18BrNO3S/c1-13(2)7-4-8-15(13)19(16,17)10-5-6-12(18-3)11(14)9-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyNWOFMJDOUWVAAF-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777804
4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 63215909
1-(3-bromophenyl)sulfonyl-2,2-dimethylpiperidine
CID 158822852
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 115330070
1-(2,4-dibromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219170
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine (CID 63219127) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine is COc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine?
The InChIKey is NWOFMJDOUWVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-13(2)7-4-8-15(13)19(16,17)10-5-6-12(18-3)11(14)9-10/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine has a molecular weight of 348.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine is sourced from PubChem (CID 63219127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).