N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide

C17H21FN2O3S2 — CID 44579445

IUPACN-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1F
InChIInChI=1S/C17H21FN2O3S2/c1-20(2)11-12-9-13(19-25(4,21)22)5-7-16(12)23-14-6-8-17(24-3)15(18)10-14/h5-10,19H,11H2,1-4H3
InChIKeyYIYVNZNITPSGSX-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.77
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide

N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide (PubChem CID 44579445) has the molecular formula C17H21FN2O3S2 and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
PubChem CID44579445
Molecular FormulaC17H21FN2O3S2
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
SMILESCSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1F
InChIInChI=1S/C17H21FN2O3S2/c1-20(2)11-12-9-13(19-25(4,21)22)5-7-16(12)23-14-6-8-17(24-3)15(18)10-14/h5-10,19H,11H2,1-4H3
InChIKeyYIYVNZNITPSGSX-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide (CID 44579445) is N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide is CSc1ccc(Oc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1F.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
The InChIKey is YIYVNZNITPSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S2/c1-20(2)11-12-9-13(19-25(4,21)22)5-7-16(12)23-14-6-8-17(24-3)15(18)10-14/h5-10,19H,11H2,1-4H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide?
N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 44579445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).