2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine

C16H17F2NO2S — CID 134001645

IUPAC2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine
SMILESCN(CCS(=O)(=O)c1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO2S/c1-19(12-13-7-8-14(17)11-16(13)18)9-10-22(20,21)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyMPAIPYBQBCXRGY-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.87
Rot. Bonds6

About 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine

2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine (PubChem CID 134001645) has the molecular formula C16H17F2NO2S and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine
PubChem CID134001645
Molecular FormulaC16H17F2NO2S
Molecular Weight325.38 g/mol
Exact Mass325.09
IUPAC Name2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine
SMILESCN(CCS(=O)(=O)c1ccccc1)Cc1ccc(F)cc1F
InChIInChI=1S/C16H17F2NO2S/c1-19(12-13-7-8-14(17)11-16(13)18)9-10-22(20,21)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyMPAIPYBQBCXRGY-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine?
The IUPAC name of 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine (CID 134001645) is 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine is CN(CCS(=O)(=O)c1ccccc1)Cc1ccc(F)cc1F.
What is the InChIKey of 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine?
The InChIKey is MPAIPYBQBCXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2S/c1-19(12-13-7-8-14(17)11-16(13)18)9-10-22(20,21)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine?
2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine has a molecular weight of 325.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 134001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).