N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide

C13H18N4O2S — CID 79373528

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C13H18N4O2S/c1-2-17-9-13(15-10-17)20(18,19)16-8-12-5-3-4-11(6-12)7-14/h3-6,9-10,16H,2,7-8,14H2,1H3
InChIKeyDNCAKSWHSMTTFN-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.84
Rot. Bonds6

About N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide

N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide (PubChem CID 79373528) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide
PubChem CID79373528
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C13H18N4O2S/c1-2-17-9-13(15-10-17)20(18,19)16-8-12-5-3-4-11(6-12)7-14/h3-6,9-10,16H,2,7-8,14H2,1H3
InChIKeyDNCAKSWHSMTTFN-UHFFFAOYSA-N
XLogP0.84
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide (CID 79373528) is N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCc2cccc(CN)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide?
The InChIKey is DNCAKSWHSMTTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-17-9-13(15-10-17)20(18,19)16-8-12-5-3-4-11(6-12)7-14/h3-6,9-10,16H,2,7-8,14H2,1H3.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 79373528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).