3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide

C13H21FN2O3S2 — CID 114626282

IUPAC3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H21FN2O3S2/c1-4-20-6-5-9(2)16-21(17,18)10-7-11(14)13(19-3)12(15)8-10/h7-9,16H,4-6,15H2,1-3H3
InChIKeyMFOVZNGXPVZVST-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.23
Rot. Bonds8

About 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide

3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide (PubChem CID 114626282) has the molecular formula C13H21FN2O3S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
PubChem CID114626282
Molecular FormulaC13H21FN2O3S2
Molecular Weight336.45 g/mol
Exact Mass336.10
IUPAC Name3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H21FN2O3S2/c1-4-20-6-5-9(2)16-21(17,18)10-7-11(14)13(19-3)12(15)8-10/h7-9,16H,4-6,15H2,1-3H3
InChIKeyMFOVZNGXPVZVST-UHFFFAOYSA-N
XLogP2.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
3-amino-5-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-4-methoxybenzenesulfonamide
CID 106181908
3-amino-5-fluoro-4-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208377
3-amino-5-fluoro-N-(2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 114626199
3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
CID 114626195
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 114626240

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide (CID 114626282) is 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(N)c(OC)c(F)c1.
What is the InChIKey of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is MFOVZNGXPVZVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S2/c1-4-20-6-5-9(2)16-21(17,18)10-7-11(14)13(19-3)12(15)8-10/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide?
3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 336.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114626282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).