N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide

C8H16N4O2S — CID 106069679

IUPACN-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCc1cnc[nH]1
InChIInChI=1S/C8H16N4O2S/c1-9-3-2-4-15(13,14)12-6-8-5-10-7-11-8/h5,7,9,12H,2-4,6H2,1H3,(H,10,11)
InChIKeyIBFHGQGITKLQLC-UHFFFAOYSA-N
MW232.31 g/mol
LogP-0.56
Rot. Bonds7

About N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide

N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide (PubChem CID 106069679) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide
PubChem CID106069679
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC NameN-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCc1cnc[nH]1
InChIInChI=1S/C8H16N4O2S/c1-9-3-2-4-15(13,14)12-6-8-5-10-7-11-8/h5,7,9,12H,2-4,6H2,1H3,(H,10,11)
InChIKeyIBFHGQGITKLQLC-UHFFFAOYSA-N
XLogP-0.56
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-0.56
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

2-(1H-imidazol-5-ylmethylamino)-N-methylethanesulfonamide
CID 102674753
3-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]propane-1-sulfonamide
CID 106066548
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
N-(1H-imidazol-5-ylmethyl)-2-methylsulfonylethanamine
CID 62761589
3-(1H-imidazol-5-yl)-N-methylpropane-1-sulfonamide
CID 18682699
1-(1H-imidazol-5-yl)-N-methylmethanamine
CID 20675588
5-[(sulfamoylamino)methyl]-1H-imidazole
CID 57034342
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 116816269
N-[(4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)butane-1-sulfonamide
CID 18314087
4,4,4-trifluoro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059991
N-(1H-imidazol-5-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106069732
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide (CID 106069679) is N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)NCc1cnc[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
The InChIKey is IBFHGQGITKLQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-9-3-2-4-15(13,14)12-6-8-5-10-7-11-8/h5,7,9,12H,2-4,6H2,1H3,(H,10,11).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide has a molecular weight of 232.31 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106069679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).