4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid

C12H16BrNO5S2 — CID 66253020

IUPAC4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C1COCC1C(=O)O)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO5S2/c1-2-4-14(10-7-19-6-8(10)11(15)16)21(17,18)12-9(13)3-5-20-12/h3,5,8,10H,2,4,6-7H2,1H3,(H,15,16)
InChIKeyQZGFJBAQTBPWHN-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.01
Rot. Bonds6

About 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid

4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid (PubChem CID 66253020) has the molecular formula C12H16BrNO5S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid
PubChem CID66253020
Molecular FormulaC12H16BrNO5S2
Molecular Weight398.30 g/mol
Exact Mass396.97
IUPAC Name4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C1COCC1C(=O)O)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO5S2/c1-2-4-14(10-7-19-6-8(10)11(15)16)21(17,18)12-9(13)3-5-20-12/h3,5,8,10H,2,4,6-7H2,1H3,(H,15,16)
InChIKeyQZGFJBAQTBPWHN-UHFFFAOYSA-N
XLogP2.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid (CID 66253020) is 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid is CCCN(C1COCC1C(=O)O)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid?
The InChIKey is QZGFJBAQTBPWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S2/c1-2-4-14(10-7-19-6-8(10)11(15)16)21(17,18)12-9(13)3-5-20-12/h3,5,8,10H,2,4,6-7H2,1H3,(H,15,16).
What are the key properties of 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid?
4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)sulfonyl-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66253020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).