2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid

C16H22BrNO4S — CID 20505851

IUPAC2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCC1CC(CC)CN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C16H22BrNO4S/c1-3-11-7-12(4-2)10-18(9-11)23(21,22)13-5-6-15(17)14(8-13)16(19)20/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyRAAGSFUIVSLKCO-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.59
Rot. Bonds5

About 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid

2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 20505851) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID20505851
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Name2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCC1CC(CC)CN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C16H22BrNO4S/c1-3-11-7-12(4-2)10-18(9-11)23(21,22)13-5-6-15(17)14(8-13)16(19)20/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyRAAGSFUIVSLKCO-UHFFFAOYSA-N
XLogP3.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
CID 61402713
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749
5-(3,5-dipropylpiperidin-1-yl)sulfonyl-2-piperidin-1-ylbenzoic acid
CID 20505934
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43612960
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 107215859
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid (CID 20505851) is 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid is CCC1CC(CC)CN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)C1.
What is the InChIKey of 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is RAAGSFUIVSLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-3-11-7-12(4-2)10-18(9-11)23(21,22)13-5-6-15(17)14(8-13)16(19)20/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid?
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 404.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 20505851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).