(2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane

C18H22F2N2OS — CID 161382530

IUPAC(2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane
SMILESCCc1ccc(N(C)C(=O)[C@@H](N)Cc2cc(F)cc(F)c2)cc1.S
InChIInChI=1S/C18H20F2N2O.H2S/c1-3-12-4-6-16(7-5-12)22(2)18(23)17(21)10-13-8-14(19)11-15(20)9-13;/h4-9,11,17H,3,10,21H2,1-2H3;1H2/t17-;/m0./s1
InChIKeyVRXFJAANQORGHK-LMOVPXPDSA-N
MW352.45 g/mol
LogP3.17
Rot. Bonds5

About (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane

(2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane (PubChem CID 161382530) has the molecular formula C18H22F2N2OS and a molecular weight of 352.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane
PubChem CID161382530
Molecular FormulaC18H22F2N2OS
Molecular Weight352.45 g/mol
Exact Mass352.14
IUPAC Name(2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane
SMILESCCc1ccc(N(C)C(=O)[C@@H](N)Cc2cc(F)cc(F)c2)cc1.S
InChIInChI=1S/C18H20F2N2O.H2S/c1-3-12-4-6-16(7-5-12)22(2)18(23)17(21)10-13-8-14(19)11-15(20)9-13;/h4-9,11,17H,3,10,21H2,1-2H3;1H2/t17-;/m0./s1
InChIKeyVRXFJAANQORGHK-LMOVPXPDSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(3,5-difluorophenyl)-N-(2-ethylpyrimidin-5-yl)-N-methylpropanamide
CID 122647565
(2R)-2-amino-N-(4-ethylphenyl)-N,4-dimethylpentanamide
CID 104903373
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)propanamide
CID 134371536
(2S)-2-amino-3-(3,5-difluorophenyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)propanamide
CID 122641785
2-amino-3-(4-ethylphenyl)-N-methylpropanehydrazide
CID 116849043
methyl N-[4-[[(2S)-2-amino-3-(3,5-difluorophenyl)propanoyl]-ethylamino]phenyl]carbamate
CID 122647383
(2S)-3-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 145175354
(2S)-2-amino-N-cyclopropyl-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)propanamide
CID 122648496
(2R)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-pyridin-4-ylpropanamide
CID 106935047
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
N-(4-ethylphenyl)-N-methyl-2-oxopropanamide
CID 115175422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane?
The IUPAC name of (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane (CID 161382530) is (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane.
What is the SMILES notation for (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane?
The canonical SMILES for (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane is CCc1ccc(N(C)C(=O)[C@@H](N)Cc2cc(F)cc(F)c2)cc1.S.
What is the InChIKey of (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane?
The InChIKey is VRXFJAANQORGHK-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H20F2N2O.H2S/c1-3-12-4-6-16(7-5-12)22(2)18(23)17(21)10-13-8-14(19)11-15(20)9-13;/h4-9,11,17H,3,10,21H2,1-2H3;1H2/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane?
(2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane has a molecular weight of 352.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,5-difluorophenyl)-N-(4-ethylphenyl)-N-methylpropanamide;sulfane is sourced from PubChem (CID 161382530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).