(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide

C22H27FN2O4S — CID 125047791

IUPAC(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2ccccc2F)C1
InChIInChI=1S/C22H27FN2O4S/c1-16-10-11-20(29-3)21(13-16)30(27,28)25-12-6-8-18(15-25)22(26)24(2)14-17-7-4-5-9-19(17)23/h4-5,7,9-11,13,18H,6,8,12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyFETZVLOTYSFLGR-SFHVURJKSA-N
MW434.53 g/mol
LogP3.20
Rot. Bonds6

About (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide

(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide (PubChem CID 125047791) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
PubChem CID125047791
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2ccccc2F)C1
InChIInChI=1S/C22H27FN2O4S/c1-16-10-11-20(29-3)21(13-16)30(27,28)25-12-6-8-18(15-25)22(26)24(2)14-17-7-4-5-9-19(17)23/h4-5,7,9-11,13,18H,6,8,12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyFETZVLOTYSFLGR-SFHVURJKSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125061960
(3R)-N-benzyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 41302820
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 133159737
1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-phenylpiperidine-3-carboxamide
CID 133159763
(3R)-N-(2,6-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397204
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38046855
1-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 132762136
(3S)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 125049667
(4-benzylpiperidin-1-yl)-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 126392266
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550082

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide (CID 125047791) is (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)Cc2ccccc2F)C1.
What is the InChIKey of (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
The InChIKey is FETZVLOTYSFLGR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-16-10-11-20(29-3)21(13-16)30(27,28)25-12-6-8-18(15-25)22(26)24(2)14-17-7-4-5-9-19(17)23/h4-5,7,9-11,13,18H,6,8,12,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide?
(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125047791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).