3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride

C28H40ClN3O4S — CID 67038765

IUPAC3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)CCC4CCCCC4)CC3)cc2)cc1.Cl
InChIInChI=1S/C28H39N3O4S.ClH/c1-36(33,34)30-25-10-14-27(15-11-25)35-26-12-7-23(8-13-26)21-31-19-17-24(18-20-31)29-28(32)16-9-22-5-3-2-4-6-22;/h7-8,10-15,22,24,30H,2-6,9,16-21H2,1H3,(H,29,32);1H
InChIKeyBNTUTNUPSZPZQQ-UHFFFAOYSA-N
MW550.17 g/mol
LogP5.71
Rot. Bonds10

About 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride

3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride (PubChem CID 67038765) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
PubChem CID67038765
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC Name3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)CCC4CCCCC4)CC3)cc2)cc1.Cl
InChIInChI=1S/C28H39N3O4S.ClH/c1-36(33,34)30-25-10-14-27(15-11-25)35-26-12-7-23(8-13-26)21-31-19-17-24(18-20-31)29-28(32)16-9-22-5-3-2-4-6-22;/h7-8,10-15,22,24,30H,2-6,9,16-21H2,1H3,(H,29,32);1H
InChIKeyBNTUTNUPSZPZQQ-UHFFFAOYSA-N
XLogP5.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide;hydrochloride
CID 67038100
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
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea;hydrochloride
CID 67037837
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-methylurea
CID 67037838
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
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-propylurea
CID 67037786
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride?
The IUPAC name of 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride (CID 67038765) is 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride?
The canonical SMILES for 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)CCC4CCCCC4)CC3)cc2)cc1.Cl.
What is the InChIKey of 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride?
The InChIKey is BNTUTNUPSZPZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S.ClH/c1-36(33,34)30-25-10-14-27(15-11-25)35-26-12-7-23(8-13-26)21-31-19-17-24(18-20-31)29-28(32)16-9-22-5-3-2-4-6-22;/h7-8,10-15,22,24,30H,2-6,9,16-21H2,1H3,(H,29,32);1H.
What are the key properties of 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride?
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride has a molecular weight of 550.17 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride is sourced from PubChem (CID 67038765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).