(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C18H22BrFN4O3S — CID 51391800

IUPAC(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cc(Br)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1
InChIInChI=1S/C18H22BrFN4O3S/c1-2-23-12-16(19)17(22-23)10-21-18(25)13-4-3-9-24(11-13)28(26,27)15-7-5-14(20)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,25)/t13-/m1/s1
InChIKeyKZIHVHNBPVAYQM-CYBMUJFWSA-N
MW473.37 g/mol
LogP2.52
Rot. Bonds6

About (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 51391800) has the molecular formula C18H22BrFN4O3S and a molecular weight of 473.37 g/mol. Its IUPAC name is (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID51391800
Molecular FormulaC18H22BrFN4O3S
Molecular Weight473.37 g/mol
Exact Mass472.06
IUPAC Name(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cc(Br)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1
InChIInChI=1S/C18H22BrFN4O3S/c1-2-23-12-16(19)17(22-23)10-21-18(25)13-4-3-9-24(11-13)28(26,27)15-7-5-14(20)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,25)/t13-/m1/s1
InChIKeyKZIHVHNBPVAYQM-CYBMUJFWSA-N
XLogP2.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 17023425
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
1-(4-fluorophenyl)sulfonyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55751300

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 51391800) is (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CCn1cc(Br)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1.
What is the InChIKey of (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KZIHVHNBPVAYQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22BrFN4O3S/c1-2-23-12-16(19)17(22-23)10-21-18(25)13-4-3-9-24(11-13)28(26,27)15-7-5-14(20)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H,21,25)/t13-/m1/s1.
What are the key properties of (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 473.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51391800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).