N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide

C13H18N4O2S — CID 80506785

IUPACN-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCC(N)c2ccccc2)c1
InChIInChI=1S/C13H18N4O2S/c1-17-9-13(15-10-17)20(18,19)16-8-7-12(14)11-5-3-2-4-6-11/h2-6,9-10,12,16H,7-8,14H2,1H3
InChIKeyHOHXATONADXWMC-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.79
Rot. Bonds6

About N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide

N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide (PubChem CID 80506785) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
PubChem CID80506785
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCC(N)c2ccccc2)c1
InChIInChI=1S/C13H18N4O2S/c1-17-9-13(15-10-17)20(18,19)16-8-7-12(14)11-5-3-2-4-6-11/h2-6,9-10,12,16H,7-8,14H2,1H3
InChIKeyHOHXATONADXWMC-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminopentyl)-1-methylimidazole-4-sulfonamide
CID 106125952
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
CID 114297718
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
CID 62374094
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
N-(2-aminobutyl)-1-methylimidazole-4-sulfonamide
CID 63730763
N-(6-aminohexyl)-1-methylimidazole-4-sulfonamide
CID 15100236
1-methyl-N-pentylimidazole-4-sulfonamide
CID 18961136
1-methyl-N-[3-(methylamino)propyl]imidazole-4-sulfonamide;hydrochloride
CID 18961157
1-methyl-N-[1-phenyl-2-(triazol-2-yl)ethyl]imidazole-4-sulfonamide
CID 121176568
N-(3-amino-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 62666691
1-methyl-N-(4-phenylphenyl)imidazole-4-sulfonamide
CID 46897915

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide (CID 80506785) is N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCC(N)c2ccccc2)c1.
What is the InChIKey of N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is HOHXATONADXWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-17-9-13(15-10-17)20(18,19)16-8-7-12(14)11-5-3-2-4-6-11/h2-6,9-10,12,16H,7-8,14H2,1H3.
What are the key properties of N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide?
N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 80506785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).