(2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine

C13H16BrN3O2S2 — CID 124743984

IUPAC(2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine
SMILESCn1nccc1[C@@H]1CCCCN1S(=O)(=O)c1sccc1Br
InChIInChI=1S/C13H16BrN3O2S2/c1-16-11(5-7-15-16)12-4-2-3-8-17(12)21(18,19)13-10(14)6-9-20-13/h5-7,9,12H,2-4,8H2,1H3/t12-/m0/s1
InChIKeyZHBLQOUTGKXJKB-LBPRGKRZSA-N
MW390.33 g/mol
LogP3.16
Rot. Bonds3

About (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine

(2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine (PubChem CID 124743984) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine.

Molecular Properties

Compound Name(2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine
PubChem CID124743984
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name(2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine
SMILESCn1nccc1[C@@H]1CCCCN1S(=O)(=O)c1sccc1Br
InChIInChI=1S/C13H16BrN3O2S2/c1-16-11(5-7-15-16)12-4-2-3-8-17(12)21(18,19)13-10(14)6-9-20-13/h5-7,9,12H,2-4,8H2,1H3/t12-/m0/s1
InChIKeyZHBLQOUTGKXJKB-LBPRGKRZSA-N
XLogP3.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine?
The IUPAC name of (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine (CID 124743984) is (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine.
What is the SMILES notation for (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine?
The canonical SMILES for (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine is Cn1nccc1[C@@H]1CCCCN1S(=O)(=O)c1sccc1Br.
What is the InChIKey of (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine?
The InChIKey is ZHBLQOUTGKXJKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-16-11(5-7-15-16)12-4-2-3-8-17(12)21(18,19)13-10(14)6-9-20-13/h5-7,9,12H,2-4,8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine?
(2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine has a molecular weight of 390.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromothiophen-2-yl)sulfonyl-2-(2-methylpyrazol-3-yl)piperidine is sourced from PubChem (CID 124743984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).