1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

C27H24BrFN4O3S — CID 171778417

IUPAC1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C27H24BrFN4O3S/c28-23-3-1-2-22(16-23)19-33(18-21-4-6-24(29)7-5-21)37(35,36)26-10-8-25(9-11-26)32-27(34)31-17-20-12-14-30-15-13-20/h1-16H,17-19H2,(H2,31,32,34)
InChIKeyBXPMDPUIUDLLHR-UHFFFAOYSA-N
MW583.48 g/mol
LogP5.70
Rot. Bonds9

About 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 171778417) has the molecular formula C27H24BrFN4O3S and a molecular weight of 583.48 g/mol. Its IUPAC name is 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID171778417
Molecular FormulaC27H24BrFN4O3S
Molecular Weight583.48 g/mol
Exact Mass582.07
IUPAC Name1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C27H24BrFN4O3S/c28-23-3-1-2-22(16-23)19-33(18-21-4-6-24(29)7-5-21)37(35,36)26-10-8-25(9-11-26)32-27(34)31-17-20-12-14-30-15-13-20/h1-16H,17-19H2,(H2,31,32,34)
InChIKeyBXPMDPUIUDLLHR-UHFFFAOYSA-N
XLogP5.70
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778448
1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587774
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778327
1-[4-[(4-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231176
N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778374
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-fluorophenyl)urea
CID 55739918
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4181243
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 171778417) is 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is BXPMDPUIUDLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN4O3S/c28-23-3-1-2-22(16-23)19-33(18-21-4-6-24(29)7-5-21)37(35,36)26-10-8-25(9-11-26)32-27(34)31-17-20-12-14-30-15-13-20/h1-16H,17-19H2,(H2,31,32,34).
What are the key properties of 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 583.48 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 171778417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).