(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide

C20H21F3N2O4S — CID 28550082

IUPAC(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C20H21F3N2O4S/c1-12-5-8-16(29-2)17(10-12)30(27,28)25-9-3-4-13(11-25)20(26)24-15-7-6-14(21)18(22)19(15)23/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyMHQUQQMGSLUUMV-ZDUSSCGKSA-N
MW442.46 g/mol
LogP3.46
Rot. Bonds5

About (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide (PubChem CID 28550082) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
PubChem CID28550082
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C20H21F3N2O4S/c1-12-5-8-16(29-2)17(10-12)30(27,28)25-9-3-4-13(11-25)20(26)24-15-7-6-14(21)18(22)19(15)23/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,24,26)/t13-/m0/s1
InChIKeyMHQUQQMGSLUUMV-ZDUSSCGKSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 43872906
(3S)-N-(2,4-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397123
(3R)-N-(2,6-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397204
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
(3R)-N-(2,3-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40595931
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28549881
(3R)-N-cyclohexyl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302754
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 3899735

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide (CID 28550082) is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1.
What is the InChIKey of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The InChIKey is MHQUQQMGSLUUMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-12-5-8-16(29-2)17(10-12)30(27,28)25-9-3-4-13(11-25)20(26)24-15-7-6-14(21)18(22)19(15)23/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,24,26)/t13-/m0/s1.
What are the key properties of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 28550082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).