N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride

C32H48ClN3O5S — CID 67037638

IUPACN-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3OC)cc2)C1.Cl
InChIInChI=1S/C32H47N3O5S.ClH/c1-4-5-20-35(32(36)21-25-10-7-6-8-11-25)28-12-9-19-34(24-28)23-26-13-16-29(17-14-26)40-30-18-15-27(22-31(30)39-2)33-41(3,37)38;/h13-18,22,25,28,33H,4-12,19-21,23-24H2,1-3H3;1H
InChIKeyUBFSJRLDCHNWPX-UHFFFAOYSA-N
MW622.27 g/mol
LogP6.84
Rot. Bonds13

About N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride

N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride (PubChem CID 67037638) has the molecular formula C32H48ClN3O5S and a molecular weight of 622.27 g/mol. Its IUPAC name is N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride
PubChem CID67037638
Molecular FormulaC32H48ClN3O5S
Molecular Weight622.27 g/mol
Exact Mass621.30
IUPAC NameN-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride
SMILESCCCCN(C(=O)CC1CCCCC1)C1CCCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3OC)cc2)C1.Cl
InChIInChI=1S/C32H47N3O5S.ClH/c1-4-5-20-35(32(36)21-25-10-7-6-8-11-25)28-12-9-19-34(24-28)23-26-13-16-29(17-14-26)40-30-18-15-27(22-31(30)39-2)33-41(3,37)38;/h13-18,22,25,28,33H,4-12,19-21,23-24H2,1-3H3;1H
InChIKeyUBFSJRLDCHNWPX-UHFFFAOYSA-N
XLogP6.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.27
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
CID 67458070
2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid
CID 67458071
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 67038090
N-butyl-2-cyclohexyl-N-[1-[[3-[4-(methanesulfonamido)phenyl]phenyl]methyl]piperidin-4-yl]acetamide
CID 67038742
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-pentylurea;hydrochloride
CID 67038536
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683
1-butyl-3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038316
2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
CID 67038323
1-butyl-3-hexyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037953
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride (CID 67037638) is N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride is CCCCN(C(=O)CC1CCCCC1)C1CCCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3OC)cc2)C1.Cl.
What is the InChIKey of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride?
The InChIKey is UBFSJRLDCHNWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5S.ClH/c1-4-5-20-35(32(36)21-25-10-7-6-8-11-25)28-12-9-19-34(24-28)23-26-13-16-29(17-14-26)40-30-18-15-27(22-31(30)39-2)33-41(3,37)38;/h13-18,22,25,28,33H,4-12,19-21,23-24H2,1-3H3;1H.
What are the key properties of N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride?
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride has a molecular weight of 622.27 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 67037638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).