1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol

C42H58N6O5S2 — CID 67750410

IUPAC1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol
SMILESCSc1ccc(OCC(C)(C)NCC(O)Cn2ccnc2)cc1.Cc1ccc(S(=O)(=O)C(C)c2ccc(C(C)(C)NCC(O)Cn3ccnc3)cc2)cc1C
InChIInChI=1S/C25H33N3O3S.C17H25N3O2S/c1-18-6-11-24(14-19(18)2)32(30,31)20(3)21-7-9-22(10-8-21)25(4,5)27-15-23(29)16-28-13-12-26-17-28;1-17(2,12-22-15-4-6-16(23-3)7-5-15)19-10-14(21)11-20-9-8-18-13-20/h6-14,17,20,23,27,29H,15-16H2,1-5H3;4-9,13-14,19,21H,10-12H2,1-3H3
InChIKeyFWSBQFDPXAUCTA-UHFFFAOYSA-N
MW791.10 g/mol
LogP6.33
Rot. Bonds18

About 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol

1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol (PubChem CID 67750410) has the molecular formula C42H58N6O5S2 and a molecular weight of 791.10 g/mol. Its IUPAC name is 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol
PubChem CID67750410
Molecular FormulaC42H58N6O5S2
Molecular Weight791.10 g/mol
Exact Mass790.39
IUPAC Name1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol
SMILESCSc1ccc(OCC(C)(C)NCC(O)Cn2ccnc2)cc1.Cc1ccc(S(=O)(=O)C(C)c2ccc(C(C)(C)NCC(O)Cn3ccnc3)cc2)cc1C
InChIInChI=1S/C25H33N3O3S.C17H25N3O2S/c1-18-6-11-24(14-19(18)2)32(30,31)20(3)21-7-9-22(10-8-21)25(4,5)27-15-23(29)16-28-13-12-26-17-28;1-17(2,12-22-15-4-6-16(23-3)7-5-15)19-10-14(21)11-20-9-8-18-13-20/h6-14,17,20,23,27,29H,15-16H2,1-5H3;4-9,13-14,19,21H,10-12H2,1-3H3
InChIKeyFWSBQFDPXAUCTA-UHFFFAOYSA-N
XLogP6.33
TPSA143.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol (CID 67750410) is 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol is CSc1ccc(OCC(C)(C)NCC(O)Cn2ccnc2)cc1.Cc1ccc(S(=O)(=O)C(C)c2ccc(C(C)(C)NCC(O)Cn3ccnc3)cc2)cc1C.
What is the InChIKey of 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol?
The InChIKey is FWSBQFDPXAUCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S.C17H25N3O2S/c1-18-6-11-24(14-19(18)2)32(30,31)20(3)21-7-9-22(10-8-21)25(4,5)27-15-23(29)16-28-13-12-26-17-28;1-17(2,12-22-15-4-6-16(23-3)7-5-15)19-10-14(21)11-20-9-8-18-13-20/h6-14,17,20,23,27,29H,15-16H2,1-5H3;4-9,13-14,19,21H,10-12H2,1-3H3.
What are the key properties of 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol?
1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol has a molecular weight of 791.10 g/mol, XLogP of 6.33, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(3,4-dimethylphenyl)sulfonylethyl]phenyl]propan-2-ylamino]-3-imidazol-1-ylpropan-2-ol;1-imidazol-1-yl-3-[[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 67750410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).