1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea

C25H30N4O3S — CID 38330323

IUPAC1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
SMILESCNS(=O)(=O)c1cccc(CNC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C25H30N4O3S/c1-26-33(31,32)23-9-6-7-20(15-23)16-27-25(30)28-17-22-8-4-5-10-24(22)21-13-11-19(12-14-21)18-29(2)3/h4-15,26H,16-18H2,1-3H3,(H2,27,28,30)
InChIKeyRAWVSBCKVNARHY-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.32
Rot. Bonds9

About 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea

1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea (PubChem CID 38330323) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
PubChem CID38330323
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
SMILESCNS(=O)(=O)c1cccc(CNC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C25H30N4O3S/c1-26-33(31,32)23-9-6-7-20(15-23)16-27-25(30)28-17-22-8-4-5-10-24(22)21-13-11-19(12-14-21)18-29(2)3/h4-15,26H,16-18H2,1-3H3,(H2,27,28,30)
InChIKeyRAWVSBCKVNARHY-UHFFFAOYSA-N
XLogP3.32
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
The IUPAC name of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea (CID 38330323) is 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea is CNS(=O)(=O)c1cccc(CNC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
The InChIKey is RAWVSBCKVNARHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-26-33(31,32)23-9-6-7-20(15-23)16-27-25(30)28-17-22-8-4-5-10-24(22)21-13-11-19(12-14-21)18-29(2)3/h4-15,26H,16-18H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea has a molecular weight of 466.61 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea is sourced from PubChem (CID 38330323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).