(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C11H14BrNO4S2 — CID 122105257

IUPAC(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H14BrNO4S2/c1-7-8(10(14)15)3-2-5-13(7)19(16,17)11-9(12)4-6-18-11/h4,6-8H,2-3,5H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyBBHLZGMGVIGTDJ-HTQZYQBOSA-N
MW368.27 g/mol
LogP2.38
Rot. Bonds3

About (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105257) has the molecular formula C11H14BrNO4S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122105257
Molecular FormulaC11H14BrNO4S2
Molecular Weight368.27 g/mol
Exact Mass366.95
IUPAC Name(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H14BrNO4S2/c1-7-8(10(14)15)3-2-5-13(7)19(16,17)11-9(12)4-6-18-11/h4,6-8H,2-3,5H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKeyBBHLZGMGVIGTDJ-HTQZYQBOSA-N
XLogP2.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
1-(3-bromothiophen-2-yl)sulfonylpiperidine-3,4-dicarboxylic acid
CID 115917687
(3R)-1-(3-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120170
1-[1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285310
2-(2-bromoethyl)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 80670503
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966
(2R,3R)-2-methyl-1-[5-(trifluoromethyl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122104755
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122105257) is (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1sccc1Br.
What is the InChIKey of (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is BBHLZGMGVIGTDJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H14BrNO4S2/c1-7-8(10(14)15)3-2-5-13(7)19(16,17)11-9(12)4-6-18-11/h4,6-8H,2-3,5H2,1H3,(H,14,15)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 368.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).