(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide

C20H32N2O5S — CID 51956611

IUPAC(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)C1
InChIInChI=1S/C20H32N2O5S/c1-6-10-28(24,25)22-9-7-8-16(13-22)20(23)21-15(3)17-12-19(27-5)18(26-4)11-14(17)2/h11-12,15-16H,6-10,13H2,1-5H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyIZLPJOHJLSGFMU-HOTGVXAUSA-N
MW412.55 g/mol
LogP2.64
Rot. Bonds8

About (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 51956611) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID51956611
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Name(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)C1
InChIInChI=1S/C20H32N2O5S/c1-6-10-28(24,25)22-9-7-8-16(13-22)20(23)21-15(3)17-12-19(27-5)18(26-4)11-14(17)2/h11-12,15-16H,6-10,13H2,1-5H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyIZLPJOHJLSGFMU-HOTGVXAUSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401682
(3S)-N-[(1S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125088225
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404720
(3S)-1-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125086267
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906695
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125082555
(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401699
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404565
1-(4-ethoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906289
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401595
1-[(4-chlorophenyl)methylsulfonyl]-N-[1-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 133161828
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 51956611) is (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2C)C1.
What is the InChIKey of (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is IZLPJOHJLSGFMU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-6-10-28(24,25)22-9-7-8-16(13-22)20(23)21-15(3)17-12-19(27-5)18(26-4)11-14(17)2/h11-12,15-16H,6-10,13H2,1-5H3,(H,21,23)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 412.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51956611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).