4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide

C14H23FN2O2S2 — CID 106082337

IUPAC4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCCC(C)SC)c(F)c1
InChIInChI=1S/C14H23FN2O2S2/c1-4-16-10-12-5-6-14(13(15)9-12)21(18,19)17-8-7-11(2)20-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyKNYLHGTXSYTIHE-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.36
Rot. Bonds9

About 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide

4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082337) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082337
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC Name4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCCC(C)SC)c(F)c1
InChIInChI=1S/C14H23FN2O2S2/c1-4-16-10-12-5-6-14(13(15)9-12)21(18,19)17-8-7-11(2)20-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyKNYLHGTXSYTIHE-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

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Related Compounds

2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 106082258
3-amino-2,4-difluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 107343857
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650
4-(ethylaminomethyl)-2-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028813
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082235
2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
CID 79189875
N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 106085625
4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016137
N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106082285

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082337) is 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCCC(C)SC)c(F)c1.
What is the InChIKey of 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is KNYLHGTXSYTIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-4-16-10-12-5-6-14(13(15)9-12)21(18,19)17-8-7-11(2)20-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide?
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)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 4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).