4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

C10H11BrClNO5S2 — CID 80577391

IUPAC4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H11BrClNO5S2/c1-10(9(14)15)4-18-3-6(10)13-20(16,17)7-2-5(12)8(11)19-7/h2,6,13H,3-4H2,1H3,(H,14,15)
InChIKeyDPJUMHJJBKFRCF-UHFFFAOYSA-N
MW404.69 g/mol
LogP1.93
Rot. Bonds4

About 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid

4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 80577391) has the molecular formula C10H11BrClNO5S2 and a molecular weight of 404.69 g/mol. Its IUPAC name is 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID80577391
Molecular FormulaC10H11BrClNO5S2
Molecular Weight404.69 g/mol
Exact Mass402.90
IUPAC Name4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H11BrClNO5S2/c1-10(9(14)15)4-18-3-6(10)13-20(16,17)7-2-5(12)8(11)19-7/h2,6,13H,3-4H2,1H3,(H,14,15)
InChIKeyDPJUMHJJBKFRCF-UHFFFAOYSA-N
XLogP1.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid (CID 80577391) is 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NS(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is DPJUMHJJBKFRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO5S2/c1-10(9(14)15)4-18-3-6(10)13-20(16,17)7-2-5(12)8(11)19-7/h2,6,13H,3-4H2,1H3,(H,14,15).
What are the key properties of 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid?
4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 404.69 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 80577391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).