(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide

C17H28N2O3S — CID 125072391

IUPAC(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)N[C@H](C)C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C17H28N2O3S/c1-11(2)14(5)18-17(20)15(6)19(23(7,21)22)16-9-12(3)8-13(4)10-16/h8-11,14-15H,1-7H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyALAPAZNOIJDYKM-CABCVRRESA-N
MW340.49 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide (PubChem CID 125072391) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
PubChem CID125072391
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)N[C@H](C)C(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C17H28N2O3S/c1-11(2)14(5)18-17(20)15(6)19(23(7,21)22)16-9-12(3)8-13(4)10-16/h8-11,14-15H,1-7H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyALAPAZNOIJDYKM-CABCVRRESA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125074003
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
CID 100571012
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565576
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100564819
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 43834723
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126384845
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 92674367
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43905617
methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate
CID 967747
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125076618
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124550781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide (CID 125072391) is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide is Cc1cc(C)cc(N([C@@H](C)C(=O)N[C@H](C)C(C)C)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide?
The InChIKey is ALAPAZNOIJDYKM-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-11(2)14(5)18-17(20)15(6)19(23(7,21)22)16-9-12(3)8-13(4)10-16/h8-11,14-15H,1-7H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide?
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide has a molecular weight of 340.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide is sourced from PubChem (CID 125072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).