(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide

C19H30N2O3S — CID 30401682

IUPAC(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1
InChIInChI=1S/C19H30N2O3S/c1-6-25(23,24)21-9-7-8-17(12-21)19(22)20-16(5)18-11-14(3)13(2)10-15(18)4/h10-11,16-17H,6-9,12H2,1-5H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyZBMTUHATBSLVTL-IRXDYDNUSA-N
MW366.53 g/mol
LogP2.85
Rot. Bonds5

About (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 30401682) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID30401682
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1
InChIInChI=1S/C19H30N2O3S/c1-6-25(23,24)21-9-7-8-17(12-21)19(22)20-16(5)18-11-14(3)13(2)10-15(18)4/h10-11,16-17H,6-9,12H2,1-5H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyZBMTUHATBSLVTL-IRXDYDNUSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956611
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401595
1-(4-ethoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906289
(3R)-1-(2,5-dichlorophenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404607
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404720
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906695
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404565
(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401699
(3R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 34177914
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 133185942

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide (CID 30401682) is (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is ZBMTUHATBSLVTL-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-6-25(23,24)21-9-7-8-17(12-21)19(22)20-16(5)18-11-14(3)13(2)10-15(18)4/h10-11,16-17H,6-9,12H2,1-5H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 366.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 30401682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).