2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide

C13H17FN4O2S — CID 106069613

IUPAC2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(F)cc1S(=O)(=O)NCc1cnc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-2-15-6-10-3-4-11(14)5-13(10)21(19,20)18-8-12-7-16-9-17-12/h3-5,7,9,15,18H,2,6,8H2,1H3,(H,16,17)
InChIKeyTXRJMDVDIHXKDJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.14
Rot. Bonds7

About 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide

2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106069613) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
PubChem CID106069613
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(F)cc1S(=O)(=O)NCc1cnc[nH]1
InChIInChI=1S/C13H17FN4O2S/c1-2-15-6-10-3-4-11(14)5-13(10)21(19,20)18-8-12-7-16-9-17-12/h3-5,7,9,15,18H,2,6,8H2,1H3,(H,16,17)
InChIKeyTXRJMDVDIHXKDJ-UHFFFAOYSA-N
XLogP1.14
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 106069649
2-(ethylaminomethyl)-5-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102921100
3-amino-2,4-difluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 107343653
4-(ethylaminomethyl)-N-(1H-imidazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106069682
2-(ethylaminomethyl)-N-[2-[ethyl(methyl)amino]ethyl]-5-fluorobenzenesulfonamide
CID 106055804
4-(aminomethyl)-2-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 106069704
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 116529137
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204
2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327
2-(ethylaminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106066571
N-[1-(dimethylamino)propan-2-yl]-2-(ethylaminomethyl)-5-fluorobenzenesulfonamide
CID 106074335
N-cyclohexyl-2-(ethylaminomethyl)-5-fluorobenzenesulfonamide
CID 102920439

Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide (CID 106069613) is 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide is CCNCc1ccc(F)cc1S(=O)(=O)NCc1cnc[nH]1.
What is the InChIKey of 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is TXRJMDVDIHXKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-2-15-6-10-3-4-11(14)5-13(10)21(19,20)18-8-12-7-16-9-17-12/h3-5,7,9,15,18H,2,6,8H2,1H3,(H,16,17).
What are the key properties of 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide?
2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106069613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).