1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea

C27H26N2O4S — CID 130447405

IUPAC1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc(CO)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H26N2O4S/c1-19(25-8-4-6-22-5-2-3-7-26(22)25)28-27(31)29-23-13-15-24(16-14-23)34(32,33)18-21-11-9-20(17-30)10-12-21/h2-16,19,30H,17-18H2,1H3,(H2,28,29,31)
InChIKeyXNXYZTMZIFORRM-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.19
Rot. Bonds7

About 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea

1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 130447405) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
PubChem CID130447405
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc(CO)cc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H26N2O4S/c1-19(25-8-4-6-22-5-2-3-7-26(22)25)28-27(31)29-23-13-15-24(16-14-23)34(32,33)18-21-11-9-20(17-30)10-12-21/h2-16,19,30H,17-18H2,1H3,(H2,28,29,31)
InChIKeyXNXYZTMZIFORRM-UHFFFAOYSA-N
XLogP5.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea with MolForge

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Related Compounds

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
1-[(1R)-1-naphthalen-1-ylethyl]-3-(8-nitronaphthalen-2-yl)urea
CID 56990515
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 161354866
1-(1-naphthalen-1-ylethyl)-3-(4-pyrimidin-2-yloxyphenyl)urea
CID 87044684
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887800
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
4-methylsulfonyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 9439131
N-(1-naphthalen-1-ylethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24636391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea?
The IUPAC name of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea (CID 130447405) is 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea?
The canonical SMILES for 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc(CO)cc2)cc1)c1cccc2ccccc12.
What is the InChIKey of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea?
The InChIKey is XNXYZTMZIFORRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-19(25-8-4-6-22-5-2-3-7-26(22)25)28-27(31)29-23-13-15-24(16-14-23)34(32,33)18-21-11-9-20(17-30)10-12-21/h2-16,19,30H,17-18H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea?
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 474.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 130447405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).