(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C21H25FN2O5S — CID 28550303

IUPAC(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C21H25FN2O5S/c1-28-19-10-9-18(12-20(19)29-2)30(26,27)24-11-3-4-16(14-24)21(25)23-13-15-5-7-17(22)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyJXICBKGKSCEHNR-INIZCTEOSA-N
MW436.51 g/mol
LogP2.56
Rot. Bonds7

About (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 28550303) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID28550303
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C21H25FN2O5S/c1-28-19-10-9-18(12-20(19)29-2)30(26,27)24-11-3-4-16(14-24)21(25)23-13-15-5-7-17(22)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyJXICBKGKSCEHNR-INIZCTEOSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872836
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874981
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874869
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 28550303) is (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JXICBKGKSCEHNR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-28-19-10-9-18(12-20(19)29-2)30(26,27)24-11-3-4-16(14-24)21(25)23-13-15-5-7-17(22)8-6-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 28550303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).