3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

C29H37ClN4O4S — CID 67038236

IUPAC3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCN(C(=O)NCc1ccccc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C29H36N4O4S.ClH/c1-3-33(29(34)30-21-23-7-5-4-6-8-23)26-17-19-32(20-18-26)22-24-9-13-27(14-10-24)37-28-15-11-25(12-16-28)31-38(2,35)36;/h4-16,26,31H,3,17-22H2,1-2H3,(H,30,34);1H
InChIKeyVNCKCNCWILXILX-UHFFFAOYSA-N
MW573.16 g/mol
LogP5.47
Rot. Bonds10

About 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride

3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 67038236) has the molecular formula C29H37ClN4O4S and a molecular weight of 573.16 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
PubChem CID67038236
Molecular FormulaC29H37ClN4O4S
Molecular Weight573.16 g/mol
Exact Mass572.22
IUPAC Name3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCN(C(=O)NCc1ccccc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C29H36N4O4S.ClH/c1-3-33(29(34)30-21-23-7-5-4-6-8-23)26-17-19-32(20-18-26)22-24-9-13-27(14-10-24)37-28-15-11-25(12-16-28)31-38(2,35)36;/h4-16,26,31H,3,17-22H2,1-2H3,(H,30,34);1H
InChIKeyVNCKCNCWILXILX-UHFFFAOYSA-N
XLogP5.47
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.16
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride with MolForge

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Related Compounds

3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
1,3-diethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037814
[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride
CID 141226473
[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid
CID 141226474
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
CID 87408037
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
CID 87244873
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 67038236) is 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is CCN(C(=O)NCc1ccccc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.
What is the InChIKey of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
The InChIKey is VNCKCNCWILXILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S.ClH/c1-3-33(29(34)30-21-23-7-5-4-6-8-23)26-17-19-32(20-18-26)22-24-9-13-27(14-10-24)37-28-15-11-25(12-16-28)31-38(2,35)36;/h4-16,26,31H,3,17-22H2,1-2H3,(H,30,34);1H.
What are the key properties of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride?
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 573.16 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 67038236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).