1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H27FN4O3S — CID 140618972

IUPAC1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(CC1CCCC(F)C1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H27FN4O3S/c1-26(15-16-4-2-6-18(22)12-16)30(28,29)20-9-7-19(8-10-20)25-21(27)24-14-17-5-3-11-23-13-17/h3,5,7-11,13,16,18H,2,4,6,12,14-15H2,1H3,(H2,24,25,27)
InChIKeyLWZUHEOGKLSLRY-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140618972) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140618972
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(CC1CCCC(F)C1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H27FN4O3S/c1-26(15-16-4-2-6-18(22)12-16)30(28,29)20-9-7-19(8-10-20)25-21(27)24-14-17-5-3-11-23-13-17/h3,5,7-11,13,16,18H,2,4,6,12,14-15H2,1H3,(H2,24,25,27)
InChIKeyLWZUHEOGKLSLRY-UHFFFAOYSA-N
XLogP3.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 87075137
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926083
1-[4-[(4-cyclohexylcyclohexyl)methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618929
1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618935
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930
1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140619044
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 138750902
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 140618972) is 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CN(CC1CCCC(F)C1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LWZUHEOGKLSLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-26(15-16-4-2-6-18(22)12-16)30(28,29)20-9-7-19(8-10-20)25-21(27)24-14-17-5-3-11-23-13-17/h3,5,7-11,13,16,18H,2,4,6,12,14-15H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 434.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140618972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).