1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

C31H42N4O4S — CID 59826189

IUPAC1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)N[C@@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H42N4O4S/c1-4-35(5-2)40(37,38)28-16-14-26(15-17-28)24-34(19-9-18-33-20-22-39-23-21-33)31(36)32-25(3)29-13-8-11-27-10-6-7-12-30(27)29/h6-8,10-17,25H,4-5,9,18-24H2,1-3H3,(H,32,36)/t25-/m0/s1
InChIKeyHXFPETABYPNKIU-VWLOTQADSA-N
MW566.77 g/mol
LogP4.87
Rot. Bonds12

About 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (PubChem CID 59826189) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

Compound Name1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
PubChem CID59826189
Molecular FormulaC31H42N4O4S
Molecular Weight566.77 g/mol
Exact Mass566.29
IUPAC Name1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)N[C@@H](C)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H42N4O4S/c1-4-35(5-2)40(37,38)28-16-14-26(15-17-28)24-34(19-9-18-33-20-22-39-23-21-33)31(36)32-25(3)29-13-8-11-27-10-6-7-12-30(27)29/h6-8,10-17,25H,4-5,9,18-24H2,1-3H3,(H,32,36)/t25-/m0/s1
InChIKeyHXFPETABYPNKIU-VWLOTQADSA-N
XLogP4.87
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
CID 69242484
1-ethyl-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 71056228
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826247
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
CID 69199650
1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 69240666
1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
CID 59826298
1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea
CID 71050488
1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea
CID 145471630
[3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid
CID 69189923
1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 71050493
1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 69189353
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea
CID 161042660

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
The IUPAC name of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (CID 59826189) is 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.
What is the SMILES notation for 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
The canonical SMILES for 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is CCN(CC)S(=O)(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)N[C@@H](C)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
The InChIKey is HXFPETABYPNKIU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-4-35(5-2)40(37,38)28-16-14-26(15-17-28)24-34(19-9-18-33-20-22-39-23-21-33)31(36)32-25(3)29-13-8-11-27-10-6-7-12-30(27)29/h6-8,10-17,25H,4-5,9,18-24H2,1-3H3,(H,32,36)/t25-/m0/s1.
What are the key properties of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea has a molecular weight of 566.77 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 59826189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).