N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide

C14H23FN2O2S — CID 106085441

IUPACN-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(F)c(S(=O)(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C14H23FN2O2S/c1-14(2,3)7-8-17-20(18,19)13-9-11(10-16-4)5-6-12(13)15/h5-6,9,16-17H,7-8,10H2,1-4H3
InChIKeyQPWLVHCCCQNKMF-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.26
Rot. Bonds6

About N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide

N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106085441) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106085441
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC NameN-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(F)c(S(=O)(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C14H23FN2O2S/c1-14(2,3)7-8-17-20(18,19)13-9-11(10-16-4)5-6-12(13)15/h5-6,9,16-17H,7-8,10H2,1-4H3
InChIKeyQPWLVHCCCQNKMF-UHFFFAOYSA-N
XLogP2.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 106085625
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79190551
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106079864
2-fluoro-5-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092820
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
2-fluoro-5-(methylaminomethyl)-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79359868
N-(3,3-dimethylbutyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106085622
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
2-methoxy-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 102704604
2-fluoro-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106062919
2-fluoro-5-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015063

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide (CID 106085441) is N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(F)c(S(=O)(=O)NCCC(C)(C)C)c1.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is QPWLVHCCCQNKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-14(2,3)7-8-17-20(18,19)13-9-11(10-16-4)5-6-12(13)15/h5-6,9,16-17H,7-8,10H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide?
N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106085441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).