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

C29H36N4O4S — CID 67038237

IUPAC3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCCN(C(=O)NCc1ccccc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C29H36N4O4S/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)
InChIKeyLHQJCTADWGCGGN-UHFFFAOYSA-N
MW536.70 g/mol
LogP5.05
Rot. Bonds10

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

3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038237) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID67038237
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCCN(C(=O)NCc1ccccc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C29H36N4O4S/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)
InChIKeyLHQJCTADWGCGGN-UHFFFAOYSA-N
XLogP5.05
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
1,3-diethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037814
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
[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-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854
1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
CID 87408037
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038377

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?
The IUPAC name of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038237) is 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CCN(C(=O)NCc1ccccc1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is LHQJCTADWGCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/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).
What are the key properties of 3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 536.70 g/mol, XLogP of 5.05, 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 is sourced from PubChem (CID 67038237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).