1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H28N4O4S — CID 140926083

IUPAC1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)NC2CCCC(CCO)C2)cc1
InChIInChI=1S/C21H28N4O4S/c26-12-10-16-3-1-5-19(13-16)25-30(28,29)20-8-6-18(7-9-20)24-21(27)23-15-17-4-2-11-22-14-17/h2,4,6-9,11,14,16,19,25-26H,1,3,5,10,12-13,15H2,(H2,23,24,27)
InChIKeyCALJWOZEUSIERI-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.62
Rot. Bonds8

About 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140926083) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140926083
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)NC2CCCC(CCO)C2)cc1
InChIInChI=1S/C21H28N4O4S/c26-12-10-16-3-1-5-19(13-16)25-30(28,29)20-8-6-18(7-9-20)24-21(27)23-15-17-4-2-11-22-14-17/h2,4,6-9,11,14,16,19,25-26H,1,3,5,10,12-13,15H2,(H2,23,24,27)
InChIKeyCALJWOZEUSIERI-UHFFFAOYSA-N
XLogP2.62
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]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-(piperidin-3-ylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925924
1-[4-[(4-fluoro-3-methoxycyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925948
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[(3-methoxy-2-methylcyclohexyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925920
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-benzyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045094
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
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 140926083) is 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)NC2CCCC(CCO)C2)cc1.
What is the InChIKey of 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is CALJWOZEUSIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c26-12-10-16-3-1-5-19(13-16)25-30(28,29)20-8-6-18(7-9-20)24-21(27)23-15-17-4-2-11-22-14-17/h2,4,6-9,11,14,16,19,25-26H,1,3,5,10,12-13,15H2,(H2,23,24,27).
What are the key properties of 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 432.55 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140926083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).