(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide

C19H30N2O5S — CID 125042906

IUPAC(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H30N2O5S/c1-5-16(14-9-10-17(25-3)18(12-14)26-4)20-19(22)15-8-7-11-21(13-15)27(23,24)6-2/h9-10,12,15-16H,5-8,11,13H2,1-4H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyVSPXYCKPGIMAEU-HOTGVXAUSA-N
MW398.53 g/mol
LogP2.33
Rot. Bonds8

About (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 125042906) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID125042906
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H30N2O5S/c1-5-16(14-9-10-17(25-3)18(12-14)26-4)20-19(22)15-8-7-11-21(13-15)27(23,24)6-2/h9-10,12,15-16H,5-8,11,13H2,1-4H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyVSPXYCKPGIMAEU-HOTGVXAUSA-N
XLogP2.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 125058830
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 125075665
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95877813
1-ethylsulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 50946502
(3R)-1-ethylsulfonyl-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 95118826
(3S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125057960
(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
CID 125042948
(3R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 100762490
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118347
N-[1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 133167146
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 28579799

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 125042906) is (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is VSPXYCKPGIMAEU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-5-16(14-9-10-17(25-3)18(12-14)26-4)20-19(22)15-8-7-11-21(13-15)27(23,24)6-2/h9-10,12,15-16H,5-8,11,13H2,1-4H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 2.33, 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-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125042906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).