2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide

C38H55N3O5S — CID 67038323

IUPAC2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
SMILESCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(N(C(=O)CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C38H55N3O5S/c1-3-24-40(37(42)27-30-10-6-4-7-11-30)33-22-25-39(26-23-33)29-32-14-18-35(19-15-32)46-36-20-16-34(17-21-36)41(47(2,44)45)38(43)28-31-12-8-5-9-13-31/h14-21,30-31,33H,3-13,22-29H2,1-2H3
InChIKeyPBFFYXOROJNEHJ-UHFFFAOYSA-N
MW665.94 g/mol
LogP7.92
Rot. Bonds13

About 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide

2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide (PubChem CID 67038323) has the molecular formula C38H55N3O5S and a molecular weight of 665.94 g/mol. Its IUPAC name is 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
PubChem CID67038323
Molecular FormulaC38H55N3O5S
Molecular Weight665.94 g/mol
Exact Mass665.39
IUPAC Name2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
SMILESCCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(N(C(=O)CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C38H55N3O5S/c1-3-24-40(37(42)27-30-10-6-4-7-11-30)33-22-25-39(26-23-33)29-32-14-18-35(19-15-32)46-36-20-16-34(17-21-36)41(47(2,44)45)38(43)28-31-12-8-5-9-13-31/h14-21,30-31,33H,3-13,22-29H2,1-2H3
InChIKeyPBFFYXOROJNEHJ-UHFFFAOYSA-N
XLogP7.92
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.94
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 67038090
2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid
CID 67458071
2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
CID 67458070
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786
1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 142677090
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854
4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 142676934
1-(1-benzylpiperidin-4-yl)-3-(cyclohexylmethyl)-1-propylurea
CID 141100611
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride
CID 67037638
1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide
CID 142677085
3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
CID 67038312
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide?
The IUPAC name of 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide (CID 67038323) is 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide.
What is the SMILES notation for 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide?
The canonical SMILES for 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide is CCCN(C(=O)CC1CCCCC1)C1CCN(Cc2ccc(Oc3ccc(N(C(=O)CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide?
The InChIKey is PBFFYXOROJNEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N3O5S/c1-3-24-40(37(42)27-30-10-6-4-7-11-30)33-22-25-39(26-23-33)29-32-14-18-35(19-15-32)46-36-20-16-34(17-21-36)41(47(2,44)45)38(43)28-31-12-8-5-9-13-31/h14-21,30-31,33H,3-13,22-29H2,1-2H3.
What are the key properties of 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide?
2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide has a molecular weight of 665.94 g/mol, XLogP of 7.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide is sourced from PubChem (CID 67038323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).