1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid

C13H18BrNO4S2 — CID 79997730

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C13H18BrNO4S2/c1-3-13(12(16)17)4-6-15(7-5-13)21(18,19)10-8-9(2)11(14)20-10/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyYBCHYWDIGGHCLM-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.08
Rot. Bonds4

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid (PubChem CID 79997730) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
PubChem CID79997730
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C13H18BrNO4S2/c1-3-13(12(16)17)4-6-15(7-5-13)21(18,19)10-8-9(2)11(14)20-10/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyYBCHYWDIGGHCLM-UHFFFAOYSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid (CID 79997730) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)c2cc(C)c(Br)s2)CC1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is YBCHYWDIGGHCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-3-13(12(16)17)4-6-15(7-5-13)21(18,19)10-8-9(2)11(14)20-10/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 396.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 79997730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).