N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide

C12H16N4O2S — CID 62374094

IUPACN-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC(CN)c2ccccc2)c1
InChIInChI=1S/C12H16N4O2S/c1-16-8-12(14-9-16)19(17,18)15-11(7-13)10-5-3-2-4-6-10/h2-6,8-9,11,15H,7,13H2,1H3
InChIKeyNYAGXTRKSSPXNT-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.40
Rot. Bonds5

About N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide

N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 62374094) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
PubChem CID62374094
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC(CN)c2ccccc2)c1
InChIInChI=1S/C12H16N4O2S/c1-16-8-12(14-9-16)19(17,18)15-11(7-13)10-5-3-2-4-6-10/h2-6,8-9,11,15H,7,13H2,1H3
InChIKeyNYAGXTRKSSPXNT-UHFFFAOYSA-N
XLogP0.40
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide (CID 62374094) is N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC(CN)c2ccccc2)c1.
What is the InChIKey of N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is NYAGXTRKSSPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-16-8-12(14-9-16)19(17,18)15-11(7-13)10-5-3-2-4-6-10/h2-6,8-9,11,15H,7,13H2,1H3.
What are the key properties of N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide?
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 62374094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).