3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea

C29H42N4O4S — CID 67037838

IUPAC3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C29H42N4O4S/c1-32(29(34)30-19-16-23-6-4-3-5-7-23)26-17-20-33(21-18-26)22-24-8-12-27(13-9-24)37-28-14-10-25(11-15-28)31-38(2,35)36/h8-15,23,26,31H,3-7,16-22H2,1-2H3,(H,30,34)
InChIKeyLUNWKVMFQCJXHS-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.43
Rot. Bonds10

About 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea

3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea (PubChem CID 67037838) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
PubChem CID67037838
Molecular FormulaC29H42N4O4S
Molecular Weight542.75 g/mol
Exact Mass542.29
IUPAC Name3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C29H42N4O4S/c1-32(29(34)30-19-16-23-6-4-3-5-7-23)26-17-20-33(21-18-26)22-24-8-12-27(13-9-24)37-28-14-10-25(11-15-28)31-38(2,35)36/h8-15,23,26,31H,3-7,16-22H2,1-2H3,(H,30,34)
InChIKeyLUNWKVMFQCJXHS-UHFFFAOYSA-N
XLogP5.43
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea (CID 67037838) is 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea is CN(C(=O)NCCC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?
The InChIKey is LUNWKVMFQCJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-32(29(34)30-19-16-23-6-4-3-5-7-23)26-17-20-33(21-18-26)22-24-8-12-27(13-9-24)37-28-14-10-25(11-15-28)31-38(2,35)36/h8-15,23,26,31H,3-7,16-22H2,1-2H3,(H,30,34).
What are the key properties of 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea?
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea has a molecular weight of 542.75 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 67037838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).