1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea

C25H38N4O3S — CID 52525151

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
SMILESCCN(CC)Cc1ccccc1CNC(=O)N[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C25H38N4O3S/c1-6-28(7-2)19-23-13-11-10-12-22(23)18-26-25(30)27-20(5)21-14-16-24(17-15-21)33(31,32)29(8-3)9-4/h10-17,20H,6-9,18-19H2,1-5H3,(H2,26,27,30)/t20-/m0/s1
InChIKeyFWLYSATVWAQMKT-FQEVSTJZSA-N
MW474.67 g/mol
LogP4.12
Rot. Bonds12

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea

1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea (PubChem CID 52525151) has the molecular formula C25H38N4O3S and a molecular weight of 474.67 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
PubChem CID52525151
Molecular FormulaC25H38N4O3S
Molecular Weight474.67 g/mol
Exact Mass474.27
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
SMILESCCN(CC)Cc1ccccc1CNC(=O)N[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C25H38N4O3S/c1-6-28(7-2)19-23-13-11-10-12-22(23)18-26-25(30)27-20(5)21-14-16-24(17-15-21)33(31,32)29(8-3)9-4/h10-17,20H,6-9,18-19H2,1-5H3,(H2,26,27,30)/t20-/m0/s1
InChIKeyFWLYSATVWAQMKT-FQEVSTJZSA-N
XLogP4.12
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 31640298
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(1-naphthalen-2-ylethyl)urea
CID 46486352
1-[(4-bromothiophen-2-yl)methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55769812
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
CID 16608992
1-[1-(2-chlorophenyl)ethyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55473706
1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 26249383
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
CID 167918685
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119269825
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-phenoxypropanamide
CID 55339007
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-methylbut-2-enamide
CID 31540675

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea (CID 52525151) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea is CCN(CC)Cc1ccccc1CNC(=O)N[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The InChIKey is FWLYSATVWAQMKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H38N4O3S/c1-6-28(7-2)19-23-13-11-10-12-22(23)18-26-25(30)27-20(5)21-14-16-24(17-15-21)33(31,32)29(8-3)9-4/h10-17,20H,6-9,18-19H2,1-5H3,(H2,26,27,30)/t20-/m0/s1.
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea has a molecular weight of 474.67 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea is sourced from PubChem (CID 52525151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).