N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide

C14H23FN2O2S2 — CID 106084558

IUPACN-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CNC)ccc1F
InChIInChI=1S/C14H23FN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)14-9-12(10-16-3)5-6-13(14)15/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyPYVJYLVBXARPNK-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.36
Rot. Bonds9

About N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide

N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106084558) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106084558
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CNC)ccc1F
InChIInChI=1S/C14H23FN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)14-9-12(10-16-3)5-6-13(14)15/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyPYVJYLVBXARPNK-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
N-(4-ethylsulfanylbutan-2-yl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106084685
N-(1-ethylsulfanylpropan-2-yl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083228
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
N-(1-ethylsulfanylpropan-2-yl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 106083434
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
5-amino-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 113498915
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide (CID 106084558) is N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(CNC)ccc1F.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is PYVJYLVBXARPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)14-9-12(10-16-3)5-6-13(14)15/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 334.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106084558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).