N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide

C17H18F2N2OS — CID 99776261

IUPACN-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide
SMILESCNCC(=O)N[C@H](c1cccc(SC)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2OS/c1-20-10-16(22)21-17(11-4-3-5-13(8-11)23-2)12-6-7-14(18)15(19)9-12/h3-9,17,20H,10H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyIHQOSTCXIKPQHK-QGZVFWFLSA-N
MW336.41 g/mol
LogP3.11
Rot. Bonds6

About N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide

N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide (PubChem CID 99776261) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide
PubChem CID99776261
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide
SMILESCNCC(=O)N[C@H](c1cccc(SC)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N2OS/c1-20-10-16(22)21-17(11-4-3-5-13(8-11)23-2)12-6-7-14(18)15(19)9-12/h3-9,17,20H,10H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyIHQOSTCXIKPQHK-QGZVFWFLSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
N-[(4-ethylphenyl)-(3-methylsulfonylphenyl)methyl]-2-(methylamino)acetamide
CID 119797041
N-[(S)-(4-chlorophenyl)-pyridin-4-ylmethyl]-2-(methylamino)acetamide
CID 95555613
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099
N-[bis(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 18197515
3-(3,4-difluorophenyl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55609022
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
1-(3,4-difluorophenyl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43484544
N-[3-(difluoromethylsulfanyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119770523
N-[1-(3,4-difluorophenyl)ethyl]-3-phenylbutanamide
CID 43000604
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
N-[(3,4-difluorophenyl)-(1-hydroxyquinolin-1-ium-7-yl)methyl]-3-methylbutanamide
CID 57383764

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide?
The IUPAC name of N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide (CID 99776261) is N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide is CNCC(=O)N[C@H](c1cccc(SC)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide?
The InChIKey is IHQOSTCXIKPQHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-20-10-16(22)21-17(11-4-3-5-13(8-11)23-2)12-6-7-14(18)15(19)9-12/h3-9,17,20H,10H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide?
N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide has a molecular weight of 336.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3,4-difluorophenyl)-(3-methylsulfanylphenyl)methyl]-2-(methylamino)acetamide is sourced from PubChem (CID 99776261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).