2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide

C7H14N4O2S — CID 102674753

IUPAC2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cnc[nH]1
InChIInChI=1S/C7H14N4O2S/c1-8-14(12,13)3-2-9-4-7-5-10-6-11-7/h5-6,8-9H,2-4H2,1H3,(H,10,11)
InChIKeyJTQNLASTSYBJAW-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.95
Rot. Bonds6

About 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide

2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide (PubChem CID 102674753) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide
PubChem CID102674753
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cnc[nH]1
InChIInChI=1S/C7H14N4O2S/c1-8-14(12,13)3-2-9-4-7-5-10-6-11-7/h5-6,8-9H,2-4H2,1H3,(H,10,11)
InChIKeyJTQNLASTSYBJAW-UHFFFAOYSA-N
XLogP-0.95
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-5-ylmethyl)-2-methylsulfonylethanamine
CID 62761589
3-(1H-imidazol-5-yl)-N-methylpropane-1-sulfonamide
CID 18682699
N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide
CID 106069679
3-fluoro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
CID 115733016
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
3-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]propane-1-sulfonamide
CID 106066548
N-(1H-imidazol-5-ylmethyl)-4-methoxybutan-1-amine
CID 62762848
N-[2-(1H-imidazol-5-ylmethylamino)ethyl]-2,2-dimethylpropanamide
CID 115615526
methyl 4-(1H-imidazol-5-ylmethylamino)butanoate
CID 62763202
N-(1H-imidazol-5-ylmethyl)prop-2-yn-1-amine
CID 62762970
5-[(sulfamoylamino)methyl]-1H-imidazole
CID 57034342
ethyl 3-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761064

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide?
The IUPAC name of 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide (CID 102674753) is 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide?
The InChIKey is JTQNLASTSYBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-8-14(12,13)3-2-9-4-7-5-10-6-11-7/h5-6,8-9H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide?
2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide has a molecular weight of 218.28 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide is sourced from PubChem (CID 102674753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).