(3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine

C15H17ClFN3O2S — CID 42431268

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine
SMILESCc1cn[nH]c1[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H17ClFN3O2S/c1-10-8-18-19-15(10)11-3-2-6-20(9-11)23(21,22)12-4-5-14(17)13(16)7-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyBPDHSTFZTMONIU-NSHDSACASA-N
MW357.84 g/mol
LogP3.08
Rot. Bonds3

About (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine

(3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine (PubChem CID 42431268) has the molecular formula C15H17ClFN3O2S and a molecular weight of 357.84 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine
PubChem CID42431268
Molecular FormulaC15H17ClFN3O2S
Molecular Weight357.84 g/mol
Exact Mass357.07
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine
SMILESCc1cn[nH]c1[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H17ClFN3O2S/c1-10-8-18-19-15(10)11-3-2-6-20(9-11)23(21,22)12-4-5-14(17)13(16)7-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyBPDHSTFZTMONIU-NSHDSACASA-N
XLogP3.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine (CID 42431268) is (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine is Cc1cn[nH]c1[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine?
The InChIKey is BPDHSTFZTMONIU-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClFN3O2S/c1-10-8-18-19-15(10)11-3-2-6-20(9-11)23(21,22)12-4-5-14(17)13(16)7-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine?
(3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine has a molecular weight of 357.84 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-methyl-1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 42431268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).