(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine

C15H23BrN2O2S2 — CID 95354106

IUPAC(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine
SMILESC[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C15H23BrN2O2S2/c1-11-5-6-12(2)18(11)13-4-3-9-17(10-13)22(19,20)15-8-7-14(16)21-15/h7-8,11-13H,3-6,9-10H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyRDWLWYOLVMITEH-JHJVBQTASA-N
MW407.40 g/mol
LogP3.54
Rot. Bonds3

About (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine

(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine (PubChem CID 95354106) has the molecular formula C15H23BrN2O2S2 and a molecular weight of 407.40 g/mol. Its IUPAC name is (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine.

Molecular Properties

Compound Name(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine
PubChem CID95354106
Molecular FormulaC15H23BrN2O2S2
Molecular Weight407.40 g/mol
Exact Mass406.04
IUPAC Name(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine
SMILESC[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C15H23BrN2O2S2/c1-11-5-6-12(2)18(11)13-4-3-9-17(10-13)22(19,20)15-8-7-14(16)21-15/h7-8,11-13H,3-6,9-10H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyRDWLWYOLVMITEH-JHJVBQTASA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115872296
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1-(5-bromothiophen-2-yl)sulfonylazepane
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6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81200124
N-[1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]ethyl]propan-1-amine
CID 63854706
tert-butyl N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]carbamate
CID 71632034
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
[(3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 25490243
1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine
CID 114499008
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine?
The IUPAC name of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine (CID 95354106) is (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine.
What is the SMILES notation for (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine?
The canonical SMILES for (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine is C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1.
What is the InChIKey of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine?
The InChIKey is RDWLWYOLVMITEH-JHJVBQTASA-N. The full InChI is InChI=1S/C15H23BrN2O2S2/c1-11-5-6-12(2)18(11)13-4-3-9-17(10-13)22(19,20)15-8-7-14(16)21-15/h7-8,11-13H,3-6,9-10H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine?
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine has a molecular weight of 407.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine is sourced from PubChem (CID 95354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).