5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide

C23H26N6O5S4 — CID 4520937

IUPAC5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1c(C(O)c2cnc(Sc3ccccc3)n2S(=O)(=O)N(C)C)cnc1Sc1ccccc1
InChIInChI=1S/C23H26N6O5S4/c1-26(2)37(31,32)28-19(15-24-22(28)35-17-11-7-5-8-12-17)21(30)20-16-25-23(29(20)38(33,34)27(3)4)36-18-13-9-6-10-14-18/h5-16,21,30H,1-4H3
InChIKeyLMXZQAQDWMOCRY-UHFFFAOYSA-N
MW594.77 g/mol
LogP2.77
Rot. Bonds10

About 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide

5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide (PubChem CID 4520937) has the molecular formula C23H26N6O5S4 and a molecular weight of 594.77 g/mol. Its IUPAC name is 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide.

Molecular Properties

Compound Name5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide
PubChem CID4520937
Molecular FormulaC23H26N6O5S4
Molecular Weight594.77 g/mol
Exact Mass594.08
IUPAC Name5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide
SMILESCN(C)S(=O)(=O)n1c(C(O)c2cnc(Sc3ccccc3)n2S(=O)(=O)N(C)C)cnc1Sc1ccccc1
InChIInChI=1S/C23H26N6O5S4/c1-26(2)37(31,32)28-19(15-24-22(28)35-17-11-7-5-8-12-17)21(30)20-16-25-23(29(20)38(33,34)27(3)4)36-18-13-9-6-10-14-18/h5-16,21,30H,1-4H3
InChIKeyLMXZQAQDWMOCRY-UHFFFAOYSA-N
XLogP2.77
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 58958474
CID 58958474
CID 10355358
CID 10355358
CID 10467210
CID 10467210

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide?
The IUPAC name of 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide (CID 4520937) is 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide.
What is the SMILES notation for 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide?
The canonical SMILES for 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide is CN(C)S(=O)(=O)n1c(C(O)c2cnc(Sc3ccccc3)n2S(=O)(=O)N(C)C)cnc1Sc1ccccc1.
What is the InChIKey of 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide?
The InChIKey is LMXZQAQDWMOCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S4/c1-26(2)37(31,32)28-19(15-24-22(28)35-17-11-7-5-8-12-17)21(30)20-16-25-23(29(20)38(33,34)27(3)4)36-18-13-9-6-10-14-18/h5-16,21,30H,1-4H3.
What are the key properties of 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide?
5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide has a molecular weight of 594.77 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylsulfamoyl)-2-phenylsulfanylimidazol-4-yl]-hydroxymethyl]-N,N-dimethyl-2-phenylsulfanylimidazole-1-sulfonamide is sourced from PubChem (CID 4520937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).