1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea

C27H24N2O3S — CID 160890022

IUPAC1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(S(=O)(=O)Cc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3S/c30-27(28-19-21-9-3-1-4-10-21)29-24-15-17-25(18-16-24)33(31,32)20-23-13-7-8-14-26(23)22-11-5-2-6-12-22/h1-18H,19-20H2,(H2,28,29,30)
InChIKeySODJCPQEOWKNIE-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.65
Rot. Bonds7

About 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea

1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea (PubChem CID 160890022) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
PubChem CID160890022
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(S(=O)(=O)Cc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3S/c30-27(28-19-21-9-3-1-4-10-21)29-24-15-17-25(18-16-24)33(31,32)20-23-13-7-8-14-26(23)22-11-5-2-6-12-22/h1-18H,19-20H2,(H2,28,29,30)
InChIKeySODJCPQEOWKNIE-UHFFFAOYSA-N
XLogP5.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
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1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
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1-[(2-chlorophenyl)methyl]-3-(4-ethylsulfonylphenyl)urea
CID 47033294
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
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1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-benzyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]urea
CID 135223291
1-benzyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045094
1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71139051
1-[[4-[2-(2-phenylphenyl)ethoxy]phenyl]methyl]-3-pyridin-4-ylurea
CID 152746535
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea (CID 160890022) is 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc(S(=O)(=O)Cc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea?
The InChIKey is SODJCPQEOWKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c30-27(28-19-21-9-3-1-4-10-21)29-24-15-17-25(18-16-24)33(31,32)20-23-13-7-8-14-26(23)22-11-5-2-6-12-22/h1-18H,19-20H2,(H2,28,29,30).
What are the key properties of 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea?
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea has a molecular weight of 456.57 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 160890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).