(3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine

C13H13BrF3N3O2S2 — CID 97260687

IUPAC(3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESO=S(=O)(c1sccc1Br)N1CCC[C@@H](n2nccc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3N3O2S2/c14-10-4-7-23-12(10)24(21,22)19-6-1-2-9(8-19)20-11(3-5-18-20)13(15,16)17/h3-5,7,9H,1-2,6,8H2/t9-/m1/s1
InChIKeyCFMFECXIOKEPRV-SECBINFHSA-N
MW444.30 g/mol
LogP3.75
Rot. Bonds3

About (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine

(3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine (PubChem CID 97260687) has the molecular formula C13H13BrF3N3O2S2 and a molecular weight of 444.30 g/mol. Its IUPAC name is (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Name(3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine
PubChem CID97260687
Molecular FormulaC13H13BrF3N3O2S2
Molecular Weight444.30 g/mol
Exact Mass442.96
IUPAC Name(3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine
SMILESO=S(=O)(c1sccc1Br)N1CCC[C@@H](n2nccc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3N3O2S2/c14-10-4-7-23-12(10)24(21,22)19-6-1-2-9(8-19)20-11(3-5-18-20)13(15,16)17/h3-5,7,9H,1-2,6,8H2/t9-/m1/s1
InChIKeyCFMFECXIOKEPRV-SECBINFHSA-N
XLogP3.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
The IUPAC name of (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine (CID 97260687) is (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine.
What is the SMILES notation for (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
The canonical SMILES for (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine is O=S(=O)(c1sccc1Br)N1CCC[C@@H](n2nccc2C(F)(F)F)C1.
What is the InChIKey of (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
The InChIKey is CFMFECXIOKEPRV-SECBINFHSA-N. The full InChI is InChI=1S/C13H13BrF3N3O2S2/c14-10-4-7-23-12(10)24(21,22)19-6-1-2-9(8-19)20-11(3-5-18-20)13(15,16)17/h3-5,7,9H,1-2,6,8H2/t9-/m1/s1.
What are the key properties of (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine?
(3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine has a molecular weight of 444.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-bromothiophen-2-yl)sulfonyl-3-[5-(trifluoromethyl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 97260687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).