(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide

C18H28N2O5S2 — CID 125042948

IUPAC(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-17(14-8-10-16(11-9-14)26(3,22)23)19-18(21)15-7-6-12-20(13-15)27(24,25)5-2/h8-11,15,17H,4-7,12-13H2,1-3H3,(H,19,21)/t15-,17-/m0/s1
InChIKeyYGGCAZGGPPDAPD-RDJZCZTQSA-N
MW416.57 g/mol
LogP1.72
Rot. Bonds7

About (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide (PubChem CID 125042948) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
PubChem CID125042948
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC Name(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O5S2/c1-4-17(14-8-10-16(11-9-14)26(3,22)23)19-18(21)15-7-6-12-20(13-15)27(24,25)5-2/h8-11,15,17H,4-7,12-13H2,1-3H3,(H,19,21)/t15-,17-/m0/s1
InChIKeyYGGCAZGGPPDAPD-RDJZCZTQSA-N
XLogP1.72
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-methylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide
CID 95118292
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-(3,4-dimethoxyphenyl)propyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042906
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-[1-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43909641
(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118347
1-(dimethylsulfamoyl)-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 43876701
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-1-phenylpropyl]piperidine-3-carboxamide
CID 38018238
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 100676462
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3S)-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 99130957

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide (CID 125042948) is (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CC)C1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is YGGCAZGGPPDAPD-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-4-17(14-8-10-16(11-9-14)26(3,22)23)19-18(21)15-7-6-12-20(13-15)27(24,25)5-2/h8-11,15,17H,4-7,12-13H2,1-3H3,(H,19,21)/t15-,17-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 125042948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).