(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide

C20H33N3O3S — CID 125057669

IUPAC(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O
InChIInChI=1S/C20H33N3O3S/c1-4-18-13-8-9-15-23(18)16-10-14-21-20(24)19(22(2)27(3,25)26)17-11-6-5-7-12-17/h5-7,11-12,18-19H,4,8-10,13-16H2,1-3H3,(H,21,24)/t18-,19+/m1/s1
InChIKeyPDHQUJLPYLEFRS-MOPGFXCFSA-N
MW395.57 g/mol
LogP2.39
Rot. Bonds9

About (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide

(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide (PubChem CID 125057669) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
PubChem CID125057669
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O
InChIInChI=1S/C20H33N3O3S/c1-4-18-13-8-9-15-23(18)16-10-14-21-20(24)19(22(2)27(3,25)26)17-11-6-5-7-12-17/h5-7,11-12,18-19H,4,8-10,13-16H2,1-3H3,(H,21,24)/t18-,19+/m1/s1
InChIKeyPDHQUJLPYLEFRS-MOPGFXCFSA-N
XLogP2.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide (CID 125057669) is (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide is CC[C@@H]1CCCCN1CCCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
The InChIKey is PDHQUJLPYLEFRS-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-18-13-8-9-15-23(18)16-10-14-21-20(24)19(22(2)27(3,25)26)17-11-6-5-7-12-17/h5-7,11-12,18-19H,4,8-10,13-16H2,1-3H3,(H,21,24)/t18-,19+/m1/s1.
What are the key properties of (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide has a molecular weight of 395.57 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide is sourced from PubChem (CID 125057669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).