1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C20H25FN4O4S — CID 140925948

IUPAC1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOC1CC(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCC1F
InChIInChI=1S/C20H25FN4O4S/c1-29-19-11-16(6-9-18(19)21)25-30(27,28)17-7-4-15(5-8-17)24-20(26)23-13-14-3-2-10-22-12-14/h2-5,7-8,10,12,16,18-19,25H,6,9,11,13H2,1H3,(H2,23,24,26)
InChIKeyYJLLTHFZGMJBBW-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.59
Rot. Bonds7

About 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140925948) has the molecular formula C20H25FN4O4S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140925948
Molecular FormulaC20H25FN4O4S
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOC1CC(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCC1F
InChIInChI=1S/C20H25FN4O4S/c1-29-19-11-16(6-9-18(19)21)25-30(27,28)17-7-4-15(5-8-17)24-20(26)23-13-14-3-2-10-22-12-14/h2-5,7-8,10,12,16,18-19,25H,6,9,11,13H2,1H3,(H2,23,24,26)
InChIKeyYJLLTHFZGMJBBW-UHFFFAOYSA-N
XLogP2.59
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930
1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925920
1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926083
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994
1-[4-(piperidin-3-ylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925924
1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140619044
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[(4-cyclohexylcyclohexyl)methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618929
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 140925948) is 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is COC1CC(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CCC1F.
What is the InChIKey of 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is YJLLTHFZGMJBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4S/c1-29-19-11-16(6-9-18(19)21)25-30(27,28)17-7-4-15(5-8-17)24-20(26)23-13-14-3-2-10-22-12-14/h2-5,7-8,10,12,16,18-19,25H,6,9,11,13H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 436.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140925948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).