(2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide

C17H27NO3S — CID 99856404

IUPAC(2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
SMILESCc1ccc([C@H](C)C(=O)N(CCS(C)(=O)=O)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-13-7-9-15(10-8-13)14(2)16(19)18(17(3,4)5)11-12-22(6,20)21/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1
InChIKeyLLCAEIPKFGJAQD-AWEZNQCLSA-N
MW325.47 g/mol
LogP2.77
Rot. Bonds5

About (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide

(2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide (PubChem CID 99856404) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
PubChem CID99856404
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name(2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
SMILESCc1ccc([C@H](C)C(=O)N(CCS(C)(=O)=O)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-13-7-9-15(10-8-13)14(2)16(19)18(17(3,4)5)11-12-22(6,20)21/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1
InChIKeyLLCAEIPKFGJAQD-AWEZNQCLSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide
CID 99601269
2-N-methyl-1-(4-methylphenyl)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 79850163
N-methyl-2-(4-methylphenyl)propanehydrazide
CID 116845714
N-tert-butyl-2-(3,4-difluorophenyl)-N-(2-methylsulfonylethyl)acetamide
CID 86816870
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842
N-tert-butyl-3-fluoro-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 86800886
2-(4-methylphenyl)propanoyl chloride
CID 14946079
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
CID 64647000
2-(4-methylphenyl)hexan-3-one
CID 83047098
1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63658656

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide (CID 99856404) is (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide is Cc1ccc([C@H](C)C(=O)N(CCS(C)(=O)=O)C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide?
The InChIKey is LLCAEIPKFGJAQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13-7-9-15(10-8-13)14(2)16(19)18(17(3,4)5)11-12-22(6,20)21/h7-10,14H,11-12H2,1-6H3/t14-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide?
(2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide has a molecular weight of 325.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(4-methylphenyl)-N-(2-methylsulfonylethyl)propanamide is sourced from PubChem (CID 99856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).