1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C26H36N4O4S — CID 67037946

IUPAC1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)NC4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H36N4O4S/c1-35(32,33)29-23-9-13-25(14-10-23)34-24-11-7-20(8-12-24)19-30-17-15-22(16-18-30)28-26(31)27-21-5-3-2-4-6-21/h7-14,21-22,29H,2-6,15-19H2,1H3,(H2,27,28,31)
InChIKeyMENDPZDKKRXXIM-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.45
Rot. Bonds8

About 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67037946) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID67037946
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)NC4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C26H36N4O4S/c1-35(32,33)29-23-9-13-25(14-10-23)34-24-11-7-20(8-12-24)19-30-17-15-22(16-18-30)28-26(31)27-21-5-3-2-4-6-21/h7-14,21-22,29H,2-6,15-19H2,1H3,(H2,27,28,31)
InChIKeyMENDPZDKKRXXIM-UHFFFAOYSA-N
XLogP4.45
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
CID 87244873
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
1-(2-hydroxybutyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037896
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
3-cyclohexyl-1-(3-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037954
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]pentanamide;dihydrochloride
CID 67037663
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
N-cyclohexyl-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
CID 67038168

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67037946) is 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)NC4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is MENDPZDKKRXXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-35(32,33)29-23-9-13-25(14-10-23)34-24-11-7-20(8-12-24)19-30-17-15-22(16-18-30)28-26(31)27-21-5-3-2-4-6-21/h7-14,21-22,29H,2-6,15-19H2,1H3,(H2,27,28,31).
What are the key properties of 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 500.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67037946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).