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

C20H25FN4O3S — CID 87075137

IUPAC1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(F)CC2CCCCC2)cc1
InChIInChI=1S/C20H25FN4O3S/c21-25(15-16-5-2-1-3-6-16)29(27,28)19-10-8-18(9-11-19)24-20(26)23-14-17-7-4-12-22-13-17/h4,7-13,16H,1-3,5-6,14-15H2,(H2,23,24,26)
InChIKeyJEOJXHQECSKZMM-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.86
Rot. Bonds7

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

1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 87075137) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID87075137
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(F)CC2CCCCC2)cc1
InChIInChI=1S/C20H25FN4O3S/c21-25(15-16-5-2-1-3-6-16)29(27,28)19-10-8-18(9-11-19)24-20(26)23-14-17-7-4-12-22-13-17/h4,7-13,16H,1-3,5-6,14-15H2,(H2,23,24,26)
InChIKeyJEOJXHQECSKZMM-UHFFFAOYSA-N
XLogP3.86
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618972
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
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925929
1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926083
N-cyclopentyl-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 56929064
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618935
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 87075137) is 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(F)CC2CCCCC2)cc1.
What is the InChIKey of 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JEOJXHQECSKZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c21-25(15-16-5-2-1-3-6-16)29(27,28)19-10-8-18(9-11-19)24-20(26)23-14-17-7-4-12-22-13-17/h4,7-13,16H,1-3,5-6,14-15H2,(H2,23,24,26).
What are the key properties of 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 420.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 87075137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).