2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

C13H17FN4O2S — CID 106029754

IUPAC2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESNCc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C13H17FN4O2S/c14-12-3-2-11(9-15)13(8-12)21(19,20)17-4-1-6-18-7-5-16-10-18/h2-3,5,7-8,10,17H,1,4,6,9,15H2
InChIKeySMPIHNXMZZKBGP-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.85
Rot. Bonds7

About 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (PubChem CID 106029754) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
PubChem CID106029754
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESNCc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C13H17FN4O2S/c14-12-3-2-11(9-15)13(8-12)21(19,20)17-4-1-6-18-7-5-16-10-18/h2-3,5,7-8,10,17H,1,4,6,9,15H2
InChIKeySMPIHNXMZZKBGP-UHFFFAOYSA-N
XLogP0.85
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018063
2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
CID 61069449
5-(aminomethyl)-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018079
2-(aminomethyl)-5-fluoro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077186
5-(aminomethyl)-N-(3-imidazol-1-ylpropyl)-2-methylthiophene-3-sulfonamide
CID 106029787
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 4914515
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 28993569
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (CID 106029754) is 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is NCc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1.
What is the InChIKey of 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is SMPIHNXMZZKBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c14-12-3-2-11(9-15)13(8-12)21(19,20)17-4-1-6-18-7-5-16-10-18/h2-3,5,7-8,10,17H,1,4,6,9,15H2.
What are the key properties of 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 106029754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).