1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H16BrNO4S2 — CID 106982946

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrNO4S2/c1-8(2)12(11(15)16)5-6-14(7-12)20(17,18)10-4-3-9(13)19-10/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyQGZVHZBINLVBOR-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.63
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982946) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982946
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrNO4S2/c1-8(2)12(11(15)16)5-6-14(7-12)20(17,18)10-4-3-9(13)19-10/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyQGZVHZBINLVBOR-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid 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-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982941
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984851
1-(5-bromothiophen-2-yl)sulfonylcyclopropane-1-carboxylic acid
CID 117032269
1-(5-bromothiophen-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120778998
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(5-bromothiophen-2-yl)sulfonyl-4-[(1S)-1-phenylethyl]piperazine
CID 39903994
3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982946) is 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QGZVHZBINLVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8(2)12(11(15)16)5-6-14(7-12)20(17,18)10-4-3-9(13)19-10/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).