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

C34H39ClN4O4S2 — CID 67038454

IUPAC1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
SMILESCSc1cccc(NC(=O)N(Cc2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1.Cl
InChIInChI=1S/C34H38N4O4S2.ClH/c1-43-33-10-6-9-29(23-33)35-34(39)38(25-26-7-4-3-5-8-26)30-19-21-37(22-20-30)24-27-11-15-31(16-12-27)42-32-17-13-28(14-18-32)36-44(2,40)41;/h3-18,23,30,36H,19-22,24-25H2,1-2H3,(H,35,39);1H
InChIKeyFSQMLFVELMKCGT-UHFFFAOYSA-N
MW667.30 g/mol
LogP7.69
Rot. Bonds11

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

1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride (PubChem CID 67038454) has the molecular formula C34H39ClN4O4S2 and a molecular weight of 667.30 g/mol. Its IUPAC name is 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
PubChem CID67038454
Molecular FormulaC34H39ClN4O4S2
Molecular Weight667.30 g/mol
Exact Mass666.21
IUPAC Name1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
SMILESCSc1cccc(NC(=O)N(Cc2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1.Cl
InChIInChI=1S/C34H38N4O4S2.ClH/c1-43-33-10-6-9-29(23-33)35-34(39)38(25-26-7-4-3-5-8-26)30-19-21-37(22-20-30)24-27-11-15-31(16-12-27)42-32-17-13-28(14-18-32)36-44(2,40)41;/h3-18,23,30,36H,19-22,24-25H2,1-2H3,(H,35,39);1H
InChIKeyFSQMLFVELMKCGT-UHFFFAOYSA-N
XLogP7.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.30
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038204
1-butyl-3-(3-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038778
[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-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
CID 87408037
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-[(2-methoxyphenyl)methyl]urea
CID 67038667
1-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 42696418
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 67038865
3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride
CID 67038653

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride?
The IUPAC name of 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride (CID 67038454) is 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride?
The canonical SMILES for 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride is CSc1cccc(NC(=O)N(Cc2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1.Cl.
What is the InChIKey of 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride?
The InChIKey is FSQMLFVELMKCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4S2.ClH/c1-43-33-10-6-9-29(23-33)35-34(39)38(25-26-7-4-3-5-8-26)30-19-21-37(22-20-30)24-27-11-15-31(16-12-27)42-32-17-13-28(14-18-32)36-44(2,40)41;/h3-18,23,30,36H,19-22,24-25H2,1-2H3,(H,35,39);1H.
What are the key properties of 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride?
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride has a molecular weight of 667.30 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride is sourced from PubChem (CID 67038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).