N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide

C16H18FNO4S2 — CID 55559480

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18FNO4S2/c1-3-18(12-13-6-4-7-14(17)10-13)24(21,22)16-9-5-8-15(11-16)23(2,19)20/h4-11H,3,12H2,1-2H3
InChIKeyXCUUIURVSHSGIE-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.44
Rot. Bonds6

About N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide

N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 55559480) has the molecular formula C16H18FNO4S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID55559480
Molecular FormulaC16H18FNO4S2
Molecular Weight371.46 g/mol
Exact Mass371.07
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18FNO4S2/c1-3-18(12-13-6-4-7-14(17)10-13)24(21,22)16-9-5-8-15(11-16)23(2,19)20/h4-11H,3,12H2,1-2H3
InChIKeyXCUUIURVSHSGIE-UHFFFAOYSA-N
XLogP2.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 46457629
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-methylsulfonylbenzenesulfonamide
CID 134002462
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 131936762
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 86983221
2-[(3-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 71555901
2-[ethyl-[(3-fluorophenyl)methyl]amino]-N-(4-methylsulfonylphenyl)acetamide
CID 17443267
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide (CID 55559480) is N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide is CCN(Cc1cccc(F)c1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is XCUUIURVSHSGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S2/c1-3-18(12-13-6-4-7-14(17)10-13)24(21,22)16-9-5-8-15(11-16)23(2,19)20/h4-11H,3,12H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 371.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55559480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).