(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide

C17H25NO4S — CID 95980806

IUPAC(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)S(=O)(=O)CC2CCOCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-3-14-4-6-16(7-5-14)18-17(19)13(2)23(20,21)12-15-8-10-22-11-9-15/h4-7,13,15H,3,8-12H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyIBRHUMHNIJMZIN-ZDUSSCGKSA-N
MW339.46 g/mol
LogP2.42
Rot. Bonds6

About (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide

(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide (PubChem CID 95980806) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide
PubChem CID95980806
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)S(=O)(=O)CC2CCOCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-3-14-4-6-16(7-5-14)18-17(19)13(2)23(20,21)12-15-8-10-22-11-9-15/h4-7,13,15H,3,8-12H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyIBRHUMHNIJMZIN-ZDUSSCGKSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(cyclopentylmethylsulfonyl)propanoylamino]benzamide
CID 166387813
2-but-2-enylsulfonyl-N-(4-ethylphenyl)propanamide
CID 76865501
N-(4-ethylphenyl)-2-(2-methylmorpholin-4-yl)propanamide
CID 46527680
N-(4-ethylphenyl)-2-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propanamide
CID 126812624
2-(2,6-diethylanilino)-N-(4-ethylphenyl)propanamide
CID 13252290
1-(1-cyclopropylethyl)-3-(4-ethylphenyl)urea
CID 47133172
N-(4-ethylphenyl)-2-[(2-methylcyclohexyl)amino]propanamide
CID 112768865
N-[4-(aminomethyl)phenyl]-2-(2-methylbutylsulfonyl)propanamide
CID 107767176
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
2-amino-2-(oxan-4-yl)-N-(4-pentylphenyl)acetamide
CID 120784146
(2R)-2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(4-ethylphenyl)propanamide
CID 11939445
N-cyclopropyl-4-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]benzamide
CID 55511588

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide?
The IUPAC name of (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide (CID 95980806) is (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide.
What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide?
The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide is CCc1ccc(NC(=O)[C@H](C)S(=O)(=O)CC2CCOCC2)cc1.
What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide?
The InChIKey is IBRHUMHNIJMZIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-14-4-6-16(7-5-14)18-17(19)13(2)23(20,21)12-15-8-10-22-11-9-15/h4-7,13,15H,3,8-12H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide?
(2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide has a molecular weight of 339.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethylphenyl)-2-(oxan-4-ylmethylsulfonyl)propanamide is sourced from PubChem (CID 95980806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).