N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide

C13H17FN4O2S — CID 62316776

IUPACN-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(F)c(CN)c2)nc1C
InChIInChI=1S/C13H17FN4O2S/c1-3-18-8-13(16-9(18)2)21(19,20)17-11-4-5-12(14)10(6-11)7-15/h4-6,8,17H,3,7,15H2,1-2H3
InChIKeyHRKWPCBBEHYWHD-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.61
Rot. Bonds5

About N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide

N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 62316776) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID62316776
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC NameN-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(F)c(CN)c2)nc1C
InChIInChI=1S/C13H17FN4O2S/c1-3-18-8-13(16-9(18)2)21(19,20)17-11-4-5-12(14)10(6-11)7-15/h4-6,8,17H,3,7,15H2,1-2H3
InChIKeyHRKWPCBBEHYWHD-UHFFFAOYSA-N
XLogP1.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide (CID 62316776) is N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ccc(F)c(CN)c2)nc1C.
What is the InChIKey of N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is HRKWPCBBEHYWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-3-18-8-13(16-9(18)2)21(19,20)17-11-4-5-12(14)10(6-11)7-15/h4-6,8,17H,3,7,15H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide?
N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-fluorophenyl]-1-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 62316776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).