1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H20FN3O3S — CID 147347954

IUPAC1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(F)c(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C21H20FN3O3S/c1-15-4-9-20(22)17(11-15)14-29(27,28)19-7-5-18(6-8-19)25-21(26)24-13-16-3-2-10-23-12-16/h2-12H,13-14H2,1H3,(H2,24,25,26)
InChIKeyDEUSOAXDEBUUJH-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.82
Rot. Bonds6

About 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 147347954) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID147347954
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(F)c(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C21H20FN3O3S/c1-15-4-9-20(22)17(11-15)14-29(27,28)19-7-5-18(6-8-19)25-21(26)24-13-16-3-2-10-23-12-16/h2-12H,13-14H2,1H3,(H2,24,25,26)
InChIKeyDEUSOAXDEBUUJH-UHFFFAOYSA-N
XLogP3.82
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203
1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614096
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 147347954) is 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(F)c(CS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DEUSOAXDEBUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-15-4-9-20(22)17(11-15)14-29(27,28)19-7-5-18(6-8-19)25-21(26)24-13-16-3-2-10-23-12-16/h2-12H,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 413.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 147347954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).