N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide

C15H25FN2O2S — CID 106085625

IUPACN-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
SMILESCCNCc1ccc(F)c(S(=O)(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C15H25FN2O2S/c1-5-17-11-12-6-7-13(16)14(10-12)21(19,20)18-9-8-15(2,3)4/h6-7,10,17-18H,5,8-9,11H2,1-4H3
InChIKeyQWWQGJAQRFXDBH-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.65
Rot. Bonds7

About N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide

N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide (PubChem CID 106085625) has the molecular formula C15H25FN2O2S and a molecular weight of 316.44 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
PubChem CID106085625
Molecular FormulaC15H25FN2O2S
Molecular Weight316.44 g/mol
Exact Mass316.16
IUPAC NameN-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide
SMILESCCNCc1ccc(F)c(S(=O)(=O)NCCC(C)(C)C)c1
InChIInChI=1S/C15H25FN2O2S/c1-5-17-11-12-6-7-13(16)14(10-12)21(19,20)18-9-8-15(2,3)4/h6-7,10,17-18H,5,8-9,11H2,1-4H3
InChIKeyQWWQGJAQRFXDBH-UHFFFAOYSA-N
XLogP2.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylbutyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106085441
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
5-(ethylaminomethyl)-2-fluoro-N-piperidin-1-ylbenzenesulfonamide
CID 106075371
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106079864
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
N-[2-(dimethylamino)ethyl]-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 106032666
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide (CID 106085625) is N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide is CCNCc1ccc(F)c(S(=O)(=O)NCCC(C)(C)C)c1.
What is the InChIKey of N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide?
The InChIKey is QWWQGJAQRFXDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O2S/c1-5-17-11-12-6-7-13(16)14(10-12)21(19,20)18-9-8-15(2,3)4/h6-7,10,17-18H,5,8-9,11H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide?
N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide has a molecular weight of 316.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-5-(ethylaminomethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106085625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).