3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea

C33H37N3O5S — CID 42707086

IUPAC3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea
SMILESCCOc1ccc(NC(=O)N(CCCNS(=O)(=O)c2c(C)cc(C)cc2C)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C33H37N3O5S/c1-5-40-29-16-12-27(13-17-29)35-33(37)36(28-14-18-31(19-15-28)41-30-10-7-6-8-11-30)21-9-20-34-42(38,39)32-25(3)22-24(2)23-26(32)4/h6-8,10-19,22-23,34H,5,9,20-21H2,1-4H3,(H,35,37)
InChIKeyCKESUWXPPUVSIW-UHFFFAOYSA-N
MW587.74 g/mol
LogP7.21
Rot. Bonds12

About 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea

3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea (PubChem CID 42707086) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea
PubChem CID42707086
Molecular FormulaC33H37N3O5S
Molecular Weight587.74 g/mol
Exact Mass587.25
IUPAC Name3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea
SMILESCCOc1ccc(NC(=O)N(CCCNS(=O)(=O)c2c(C)cc(C)cc2C)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C33H37N3O5S/c1-5-40-29-16-12-27(13-17-29)35-33(37)36(28-14-18-31(19-15-28)41-30-10-7-6-8-11-30)21-9-20-34-42(38,39)32-25(3)22-24(2)23-26(32)4/h6-8,10-19,22-23,34H,5,9,20-21H2,1-4H3,(H,35,37)
InChIKeyCKESUWXPPUVSIW-UHFFFAOYSA-N
XLogP7.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26561482
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
CID 42657933
3-(2-methylphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
CID 42707044
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
CID 42704458
1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
CID 42707039
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(4-phenoxyphenyl)acetamide
CID 30169662
N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
CID 42705829
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 1362820

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea (CID 42707086) is 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea is CCOc1ccc(NC(=O)N(CCCNS(=O)(=O)c2c(C)cc(C)cc2C)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea?
The InChIKey is CKESUWXPPUVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-5-40-29-16-12-27(13-17-29)35-33(37)36(28-14-18-31(19-15-28)41-30-10-7-6-8-11-30)21-9-20-34-42(38,39)32-25(3)22-24(2)23-26(32)4/h6-8,10-19,22-23,34H,5,9,20-21H2,1-4H3,(H,35,37).
What are the key properties of 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea?
3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea has a molecular weight of 587.74 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)-1-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]urea is sourced from PubChem (CID 42707086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).