1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea

C27H23FN2O3S — CID 160592836

IUPAC1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea
SMILESCc1cc(NC(=O)Nc2ccccc2)ccc1CS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN2O3S/c1-19-16-25(30-27(31)29-24-7-3-2-4-8-24)15-12-22(19)18-34(32,33)26-9-5-6-21(17-26)20-10-13-23(28)14-11-20/h2-17H,18H2,1H3,(H2,29,30,31)
InChIKeyRDGDTNIQAJKXED-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.42
Rot. Bonds6

About 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea

1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea (PubChem CID 160592836) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea
PubChem CID160592836
Molecular FormulaC27H23FN2O3S
Molecular Weight474.56 g/mol
Exact Mass474.14
IUPAC Name1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea
SMILESCc1cc(NC(=O)Nc2ccccc2)ccc1CS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H23FN2O3S/c1-19-16-25(30-27(31)29-24-7-3-2-4-8-24)15-12-22(19)18-34(32,33)26-9-5-6-21(17-26)20-10-13-23(28)14-11-20/h2-17H,18H2,1H3,(H2,29,30,31)
InChIKeyRDGDTNIQAJKXED-UHFFFAOYSA-N
XLogP6.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-3-(2-methylphenyl)urea
CID 158960493
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
3-(benzenesulfonylmethyl)-N-(4-fluorophenyl)furan-2-carboxamide
CID 34978340
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
N-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfamoyl]benzamide
CID 109064559
1-(5-benzylsulfonyl-2-thiophen-3-ylphenyl)-3-(3,4-dimethylphenyl)urea
CID 159015703
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 161340753
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea (CID 160592836) is 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea is Cc1cc(NC(=O)Nc2ccccc2)ccc1CS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea?
The InChIKey is RDGDTNIQAJKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-19-16-25(30-27(31)29-24-7-3-2-4-8-24)15-12-22(19)18-34(32,33)26-9-5-6-21(17-26)20-10-13-23(28)14-11-20/h2-17H,18H2,1H3,(H2,29,30,31).
What are the key properties of 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea?
1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea has a molecular weight of 474.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-methylphenyl]-3-phenylurea is sourced from PubChem (CID 160592836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).