3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

C12H15BrN2O5S — CID 107323926

IUPAC3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-20-10-3-2-8(6-9(10)13)21(18,19)15-5-4-12(14,7-15)11(16)17/h2-3,6H,4-5,7,14H2,1H3,(H,16,17)
InChIKeyHOGCJKYDNYJNKW-UHFFFAOYSA-N
MW379.23 g/mol
LogP0.63
Rot. Bonds4

About 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 107323926) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID107323926
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-20-10-3-2-8(6-9(10)13)21(18,19)15-5-4-12(14,7-15)11(16)17/h2-3,6H,4-5,7,14H2,1H3,(H,16,17)
InChIKeyHOGCJKYDNYJNKW-UHFFFAOYSA-N
XLogP0.63
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324137
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
3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323812
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
[4-(3-bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603024
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219127
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 107323926) is 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1Br.
What is the InChIKey of 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is HOGCJKYDNYJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-20-10-3-2-8(6-9(10)13)21(18,19)15-5-4-12(14,7-15)11(16)17/h2-3,6H,4-5,7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 379.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).