(3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine

C10H13ClF3N3O2S — CID 35303035

IUPAC(3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)c1Cl
InChIInChI=1S/C10H13ClF3N3O2S/c1-16-6-15-9(8(16)11)20(18,19)17-4-2-3-7(5-17)10(12,13)14/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyOIOIMZDTVWXMMX-ZETCQYMHSA-N
MW331.75 g/mol
LogP2.04
Rot. Bonds2

About (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine

(3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine (PubChem CID 35303035) has the molecular formula C10H13ClF3N3O2S and a molecular weight of 331.75 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine
PubChem CID35303035
Molecular FormulaC10H13ClF3N3O2S
Molecular Weight331.75 g/mol
Exact Mass331.04
IUPAC Name(3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)c1Cl
InChIInChI=1S/C10H13ClF3N3O2S/c1-16-6-15-9(8(16)11)20(18,19)17-4-2-3-7(5-17)10(12,13)14/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyOIOIMZDTVWXMMX-ZETCQYMHSA-N
XLogP2.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine?
The IUPAC name of (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine (CID 35303035) is (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine?
The canonical SMILES for (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine is Cn1cnc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)c1Cl.
What is the InChIKey of (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine?
The InChIKey is OIOIMZDTVWXMMX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13ClF3N3O2S/c1-16-6-15-9(8(16)11)20(18,19)17-4-2-3-7(5-17)10(12,13)14/h6-7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine?
(3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine has a molecular weight of 331.75 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 35303035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).