1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C25H33N3O4S — CID 140925929

IUPAC1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)C2CCCCC2OC2CCCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c29-25(27-18-19-7-6-16-26-17-19)28-20-12-14-22(15-13-20)33(30,31)24-11-5-4-10-23(24)32-21-8-2-1-3-9-21/h6-7,12-17,21,23-24H,1-5,8-11,18H2,(H2,27,28,29)
InChIKeyRMIOUFOXOJYKLT-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.84
Rot. Bonds7

About 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140925929) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140925929
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)C2CCCCC2OC2CCCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c29-25(27-18-19-7-6-16-26-17-19)28-20-12-14-22(15-13-20)33(30,31)24-11-5-4-10-23(24)32-21-8-2-1-3-9-21/h6-7,12-17,21,23-24H,1-5,8-11,18H2,(H2,27,28,29)
InChIKeyRMIOUFOXOJYKLT-UHFFFAOYSA-N
XLogP4.84
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618935
1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140619044
1-[4-[(4-cyclohexylcyclohexyl)methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618929
1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 87075137
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-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925920
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
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 140925929) is 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)C2CCCCC2OC2CCCCC2)cc1.
What is the InChIKey of 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RMIOUFOXOJYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c29-25(27-18-19-7-6-16-26-17-19)28-20-12-14-22(15-13-20)33(30,31)24-11-5-4-10-23(24)32-21-8-2-1-3-9-21/h6-7,12-17,21,23-24H,1-5,8-11,18H2,(H2,27,28,29).
What are the key properties of 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 471.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140925929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).