N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine

C26H36N4O2S — CID 163605135

IUPACN-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine
SMILESCc1ccc(C)c(CN(C(CCCCc2cnc[nH]2)Cc2ccccc2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H36N4O2S/c1-21-14-15-22(2)24(16-21)19-30(33(31,32)29(3)4)26(17-23-10-6-5-7-11-23)13-9-8-12-25-18-27-20-28-25/h5-7,10-11,14-16,18,20,26H,8-9,12-13,17,19H2,1-4H3,(H,27,28)
InChIKeyHBCFADFPDFKVLJ-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.66
Rot. Bonds12

About N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine

N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine (PubChem CID 163605135) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine
PubChem CID163605135
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine
SMILESCc1ccc(C)c(CN(C(CCCCc2cnc[nH]2)Cc2ccccc2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C26H36N4O2S/c1-21-14-15-22(2)24(16-21)19-30(33(31,32)29(3)4)26(17-23-10-6-5-7-11-23)13-9-8-12-25-18-27-20-28-25/h5-7,10-11,14-16,18,20,26H,8-9,12-13,17,19H2,1-4H3,(H,27,28)
InChIKeyHBCFADFPDFKVLJ-UHFFFAOYSA-N
XLogP4.66
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-imidazol-5-yl)-N-[3-(4-methylphenyl)-3-pyridin-2-ylpropyl]butan-1-amine
CID 118180240
5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole
CID 152769384
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbutan-1-amine
CID 10377137
N-(1H-imidazol-5-ylmethyl)-N-methyl-1-(2-methylphenyl)methanesulfonamide
CID 146135596
5-[3,3-bis(2-methylphenyl)propyl]-1H-imidazole;hydrochloride
CID 14535975
(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid
CID 91237928
N'-benzyl-N-(1H-imidazol-5-ylmethyl)-N'-methylpropane-1,3-diamine
CID 62761727
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
N-benzyl-N-[3-(1H-imidazol-5-yl)propyl]formamide
CID 142002691
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 46364496
5-(2,3-diphenylpropyl)-1H-imidazole
CID 10491736
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine (CID 163605135) is N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine is Cc1ccc(C)c(CN(C(CCCCc2cnc[nH]2)Cc2ccccc2)S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine?
The InChIKey is HBCFADFPDFKVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-21-14-15-22(2)24(16-21)19-30(33(31,32)29(3)4)26(17-23-10-6-5-7-11-23)13-9-8-12-25-18-27-20-28-25/h5-7,10-11,14-16,18,20,26H,8-9,12-13,17,19H2,1-4H3,(H,27,28).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine?
N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine has a molecular weight of 468.67 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine is sourced from PubChem (CID 163605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).