1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H28N4O4S — CID 140925920

IUPAC1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOC1CCCC(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1C
InChIInChI=1S/C21H28N4O4S/c1-15-19(6-3-7-20(15)29-2)25-30(27,28)18-10-8-17(9-11-18)24-21(26)23-14-16-5-4-12-22-13-16/h4-5,8-13,15,19-20,25H,3,6-7,14H2,1-2H3,(H2,23,24,26)
InChIKeyHCFCXYDGGCIRKF-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.89
Rot. Bonds7

About 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140925920) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140925920
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOC1CCCC(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1C
InChIInChI=1S/C21H28N4O4S/c1-15-19(6-3-7-20(15)29-2)25-30(27,28)18-10-8-17(9-11-18)24-21(26)23-14-16-5-4-12-22-13-16/h4-5,8-13,15,19-20,25H,3,6-7,14H2,1-2H3,(H2,23,24,26)
InChIKeyHCFCXYDGGCIRKF-UHFFFAOYSA-N
XLogP2.89
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925948
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994
1-[4-(2,3-dimethylcyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618935
1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926083
1-[4-(piperidin-3-ylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925924
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[(4-cyclohexylcyclohexyl)methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618929
1-[4-(2-cyclohexyloxycyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925929
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 140925920) is 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is COC1CCCC(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1C.
What is the InChIKey of 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is HCFCXYDGGCIRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-15-19(6-3-7-20(15)29-2)25-30(27,28)18-10-8-17(9-11-18)24-21(26)23-14-16-5-4-12-22-13-16/h4-5,8-13,15,19-20,25H,3,6-7,14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 432.55 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140925920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).