2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride

C29H42ClN3O4S — CID 67038100

IUPAC2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride
SMILESCc1cc(NS(C)(=O)=O)cc(C)c1Oc1ccc(CN2CCC(NC(=O)CC3CCCCC3)CC2)cc1.Cl
InChIInChI=1S/C29H41N3O4S.ClH/c1-21-17-26(31-37(3,34)35)18-22(2)29(21)36-27-11-9-24(10-12-27)20-32-15-13-25(14-16-32)30-28(33)19-23-7-5-4-6-8-23;/h9-12,17-18,23,25,31H,4-8,13-16,19-20H2,1-3H3,(H,30,33);1H
InChIKeyKXAYUJNEUZYYLJ-UHFFFAOYSA-N
MW564.19 g/mol
LogP5.94
Rot. Bonds9

About 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride

2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride (PubChem CID 67038100) has the molecular formula C29H42ClN3O4S and a molecular weight of 564.19 g/mol. Its IUPAC name is 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride
PubChem CID67038100
Molecular FormulaC29H42ClN3O4S
Molecular Weight564.19 g/mol
Exact Mass563.26
IUPAC Name2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride
SMILESCc1cc(NS(C)(=O)=O)cc(C)c1Oc1ccc(CN2CCC(NC(=O)CC3CCCCC3)CC2)cc1.Cl
InChIInChI=1S/C29H41N3O4S.ClH/c1-21-17-26(31-37(3,34)35)18-22(2)29(21)36-27-11-9-24(10-12-27)20-32-15-13-25(14-16-32)30-28(33)19-23-7-5-4-6-8-23;/h9-12,17-18,23,25,31H,4-8,13-16,19-20H2,1-3H3,(H,30,33);1H
InChIKeyKXAYUJNEUZYYLJ-UHFFFAOYSA-N
XLogP5.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.19
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride with MolForge

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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
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
CID 67037769
1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]propanamide
CID 142676800
N-(2-cyclohexylethyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]butanamide;hydrochloride
CID 142676703
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
3-cyclohexyl-1-(3-hydroxybutyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037954

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride?
The IUPAC name of 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride (CID 67038100) is 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride?
The canonical SMILES for 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride is Cc1cc(NS(C)(=O)=O)cc(C)c1Oc1ccc(CN2CCC(NC(=O)CC3CCCCC3)CC2)cc1.Cl.
What is the InChIKey of 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride?
The InChIKey is KXAYUJNEUZYYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S.ClH/c1-21-17-26(31-37(3,34)35)18-22(2)29(21)36-27-11-9-24(10-12-27)20-32-15-13-25(14-16-32)30-28(33)19-23-7-5-4-6-8-23;/h9-12,17-18,23,25,31H,4-8,13-16,19-20H2,1-3H3,(H,30,33);1H.
What are the key properties of 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride?
2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride has a molecular weight of 564.19 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 67038100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).