5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide

C13H20F2N2O2S2 — CID 106084642

IUPAC5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CN)cc(F)c1F
InChIInChI=1S/C13H20F2N2O2S2/c1-3-20-5-4-9(2)17-21(18,19)12-7-10(8-16)6-11(14)13(12)15/h6-7,9,17H,3-5,8,16H2,1-2H3
InChIKeyYKOZIDLCZFCGMQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.23
Rot. Bonds8

About 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide

5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide (PubChem CID 106084642) has the molecular formula C13H20F2N2O2S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
PubChem CID106084642
Molecular FormulaC13H20F2N2O2S2
Molecular Weight338.45 g/mol
Exact Mass338.09
IUPAC Name5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CN)cc(F)c1F
InChIInChI=1S/C13H20F2N2O2S2/c1-3-20-5-4-9(2)17-21(18,19)12-7-10(8-16)6-11(14)13(12)15/h6-7,9,17H,3-5,8,16H2,1-2H3
InChIKeyYKOZIDLCZFCGMQ-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.23
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
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106084558
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106029984
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083895
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 106084683
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
5-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 106083355
5-(aminomethyl)-2,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080287

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide (CID 106084642) is 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(CN)cc(F)c1F.
What is the InChIKey of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide?
The InChIKey is YKOZIDLCZFCGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S2/c1-3-20-5-4-9(2)17-21(18,19)12-7-10(8-16)6-11(14)13(12)15/h6-7,9,17H,3-5,8,16H2,1-2H3.
What are the key properties of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide?
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide has a molecular weight of 338.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide is sourced from PubChem (CID 106084642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).