(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide

C16H26N2O3S — CID 126387463

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C16H26N2O3S/c1-11(2)10-17-16(19)14(5)18(22(6,20)21)15-8-7-12(3)13(4)9-15/h7-9,11,14H,10H2,1-6H3,(H,17,19)/t14-/m0/s1
InChIKeyXDWOWSQEYPPJRK-AWEZNQCLSA-N
MW326.46 g/mol
LogP2.23
Rot. Bonds6

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide (PubChem CID 126387463) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
PubChem CID126387463
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C16H26N2O3S/c1-11(2)10-17-16(19)14(5)18(22(6,20)21)15-8-7-12(3)13(4)9-15/h7-9,11,14H,10H2,1-6H3,(H,17,19)/t14-/m0/s1
InChIKeyXDWOWSQEYPPJRK-AWEZNQCLSA-N
XLogP2.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126384845
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethoxypropyl)propanamide
CID 126412397
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]propanamide
CID 133166037
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 124561221
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 28636247
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
(2R)-N-tert-butyl-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 40603483
(2R)-N-(cyclohexen-1-ylmethyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125057209
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 7370160
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 7370158

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide (CID 126387463) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide is Cc1ccc(N([C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide?
The InChIKey is XDWOWSQEYPPJRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-11(2)10-17-16(19)14(5)18(22(6,20)21)15-8-7-12(3)13(4)9-15/h7-9,11,14H,10H2,1-6H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide has a molecular weight of 326.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 126387463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).