(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide

C19H23FN2O3S — CID 28636247

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C19H23FN2O3S/c1-13-5-10-18(11-14(13)2)22(26(4,24)25)15(3)19(23)21-12-16-6-8-17(20)9-7-16/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyJQBSRWADKJHSJA-HNNXBMFYSA-N
MW378.47 g/mol
LogP2.91
Rot. Bonds6

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 28636247) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID28636247
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C19H23FN2O3S/c1-13-5-10-18(11-14(13)2)22(26(4,24)25)15(3)19(23)21-12-16-6-8-17(20)9-7-16/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyJQBSRWADKJHSJA-HNNXBMFYSA-N
XLogP2.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126387463
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 3610388
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
CID 99957828
(2R)-N-(cyclohexen-1-ylmethyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125057209
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132671453
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
N-(3,4-dimethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 53281549
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide (CID 28636247) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide is Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is JQBSRWADKJHSJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-13-5-10-18(11-14(13)2)22(26(4,24)25)15(3)19(23)21-12-16-6-8-17(20)9-7-16/h5-11,15H,12H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 378.47 g/mol, XLogP of 2.91, 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-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 28636247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).