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

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

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Related Compounds

4-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 9207921
3-[(3-Methylbenzene)sulfonyl]-1-({4-[({[(3-methylbenzene)sulfonyl]carbamoyl}amino)methyl]phenyl}methyl)urea
CID 24963322
3-[(3-Methylbenzene)sulfonyl]-1-({3-[({[(3-methylbenzene)sulfonyl]carbamoyl}amino)methyl]phenyl}methyl)urea
CID 24963667
1-[(1S)-1-phenylethyl]-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 127045089
1-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-benzyl-urea
CID 478440
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[(phenylmethyl)amino]carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478445
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[[(1R)-1-phenylethyl]amino]carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478446
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[[(1S)-1-phenylethyl]amino]carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478447
1-[(1R)-1-phenylethyl]-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 127045090
1-Naphthalen-2-ylsulfonyl-3-(2-phenylethyl)urea
CID 14763090
N-benzyl-4-[4-(dimethylsulfamoyl)phenyl]piperidine-1-carboxamide
CID 118398395
1-Benzyl-3-[3-[4-(dimethylsulfamoyl)phenyl]propyl]urea
CID 118398403

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).