1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide

C28H39N3O4S — CID 142677085

IUPAC1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(N)=O)CCN(Cc2ccc(Oc3ccc(N(CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C28H39N3O4S/c1-28(27(29)32)16-18-30(19-17-28)20-23-8-12-25(13-9-23)35-26-14-10-24(11-15-26)31(36(2,33)34)21-22-6-4-3-5-7-22/h8-15,22H,3-7,16-21H2,1-2H3,(H2,29,32)
InChIKeyZNENIESDRVYEOZ-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.91
Rot. Bonds9

About 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide

1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 142677085) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide
PubChem CID142677085
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(N)=O)CCN(Cc2ccc(Oc3ccc(N(CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C28H39N3O4S/c1-28(27(29)32)16-18-30(19-17-28)20-23-8-12-25(13-9-23)35-26-14-10-24(11-15-26)31(36(2,33)34)21-22-6-4-3-5-7-22/h8-15,22H,3-7,16-21H2,1-2H3,(H2,29,32)
InChIKeyZNENIESDRVYEOZ-UHFFFAOYSA-N
XLogP4.91
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 142676934
1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 142677090
2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
CID 67038323
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
CID 67037838
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-methoxyethyl)urea
CID 67038312
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
N-[4-[4-[[4-(2-cyclohexylacetyl)-3-methylpiperazin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67038145

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide (CID 142677085) is 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide is CC1(C(N)=O)CCN(Cc2ccc(Oc3ccc(N(CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is ZNENIESDRVYEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-28(27(29)32)16-18-30(19-17-28)20-23-8-12-25(13-9-23)35-26-14-10-24(11-15-26)31(36(2,33)34)21-22-6-4-3-5-7-22/h8-15,22H,3-7,16-21H2,1-2H3,(H2,29,32).
What are the key properties of 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide?
1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 513.70 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 142677085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).